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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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/H98-49453af9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H98-49453af9/inputs/seq.fa: 2 curr_seq: _AUGUGUGUGUGUAUGCAUGUG_ curr_seq: _CACAUGCAUACACACACACAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUGUGUGUGUGUAUGCAUGUG chainId: B, chainSeq: CACAUGCAUACACACACACAU 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: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236180 (E_RNA) where: Base-Base interactions energy: -1.877 where: short stacking energy: -1.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -358.914841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.914841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.807812 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -98.234 Base-Backbone interact. energy: -0.167 local terms energy: -124.194661 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -389.578976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.578976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.802541 (E_RNA) where: Base-Base interactions energy: -279.139 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.218 local terms energy: -130.444837 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 20.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -333.063682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.063682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.789555 (E_RNA) where: Base-Base interactions energy: -228.657 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.145 local terms energy: -115.995154 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -323.346257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.346257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479622 (E_RNA) where: Base-Base interactions energy: -226.624 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.356 local terms energy: -108.499616 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -411.512403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.512403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770458 (E_RNA) where: Base-Base interactions energy: -296.421 where: short stacking energy: -101.091 Base-Backbone interact. energy: -0.569 local terms energy: -120.780021 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 6.258 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -296.324280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.324280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.676081 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.825 local terms energy: -108.353039 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 15.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -237.397889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.397889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.823912 (E_RNA) where: Base-Base interactions energy: -156.923 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.475 local terms energy: -98.645430 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 18.426 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -392.616672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.230496 (E_RNA) where: Base-Base interactions energy: -286.710 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.012 local terms energy: -114.508249 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 8.614 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -294.987618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.987618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.752093 (E_RNA) where: Base-Base interactions energy: -215.454 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.256 local terms energy: -107.544746 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 24.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -222.968601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.968601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.025333 (E_RNA) where: Base-Base interactions energy: -161.249 where: short stacking energy: -54.853 Base-Backbone interact. energy: 0.339 local terms energy: -87.839614 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 23.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -428.640771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.640771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.292062 (E_RNA) where: Base-Base interactions energy: -315.399 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.319 local terms energy: -121.193649 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -379.688788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.688788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.202067 (E_RNA) where: Base-Base interactions energy: -276.934 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.205 local terms energy: -124.590258 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 20.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -350.397753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.397753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.934938 (E_RNA) where: Base-Base interactions energy: -252.586 where: short stacking energy: -92.956 Base-Backbone interact. energy: -0.382 local terms energy: -111.966244 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -444.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.417804 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.540 local terms energy: -128.793968 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 4.235 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -376.181995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.774703 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.266 local terms energy: -115.680659 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -336.499695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.793126 (E_RNA) where: Base-Base interactions energy: -242.459 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.821 local terms energy: -111.513332 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 18.293 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -273.828436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.828436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.822519 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -82.695 Base-Backbone interact. energy: 0.587 local terms energy: -97.778214 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 17.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -402.167043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.497125 (E_RNA) where: Base-Base interactions energy: -287.424 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.014 local terms energy: -124.058668 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -338.556949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.556949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.732334 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -93.731 Base-Backbone interact. energy: -1.101 local terms energy: -110.988340 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 22.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -329.459853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269524 (E_RNA) where: Base-Base interactions energy: -244.592 where: short stacking energy: -83.670 Base-Backbone interact. energy: -0.220 local terms energy: -96.052051 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -435.535859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.664536 (E_RNA) where: Base-Base interactions energy: -316.638 where: short stacking energy: -120.780 Base-Backbone interact. energy: 0.685 local terms energy: -127.738996 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 8.129 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.464053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.464053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.813143 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.609 local terms energy: -128.552511 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 20.349 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -464.918713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.445247 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.880 local terms energy: -116.813002 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -376.276646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.276646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.558617 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.353 local terms energy: -107.952704 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -442.701407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.879092 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.260 local terms energy: -128.812721 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -402.666088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.666088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.035562 (E_RNA) where: Base-Base interactions energy: -300.029 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.744 local terms energy: -117.262405 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 15.369 (S_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: -424.721919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.721919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.742097 (E_RNA) where: Base-Base interactions energy: -310.425 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.005 local terms energy: -120.312474 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -34.482 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -282.489001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.187092 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -91.355 Base-Backbone interact. energy: -0.236 local terms energy: -110.937542 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 21.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -382.430806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.430806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.373657 (E_RNA) where: Base-Base interactions energy: -291.571 where: short stacking energy: -108.222 Base-Backbone interact. energy: 1.396 local terms energy: -113.198666 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 20.943 (S_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: -311.669001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.669001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.460870 (E_RNA) where: Base-Base interactions energy: -235.961 where: short stacking energy: -94.507 Base-Backbone interact. energy: 1.463 local terms energy: -92.962565 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -422.235993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.235993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.079590 (E_RNA) where: Base-Base interactions energy: -299.768 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.151 local terms energy: -131.160122 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -477.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.419826 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -126.449 Base-Backbone interact. energy: -0.156 local terms energy: -132.840212 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -30.850 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -389.069153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.069153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008076 (E_RNA) where: Base-Base interactions energy: -277.646 where: short stacking energy: -111.896 Base-Backbone interact. energy: -1.089 local terms energy: -132.356930 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -444.200108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.756361 (E_RNA) where: Base-Base interactions energy: -325.181 where: short stacking energy: -126.931 Base-Backbone interact. energy: -1.318 local terms energy: -125.257082 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -385.236668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.236668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.366702 (E_RNA) where: Base-Base interactions energy: -275.429 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.047 local terms energy: -119.890444 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 10.130 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -428.324924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.324924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.777662 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.759 local terms energy: -142.142015 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -406.625316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.625316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.139364 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.472 local terms energy: -110.786516 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -418.479401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.479401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.413528 (E_RNA) where: Base-Base interactions energy: -321.995 where: short stacking energy: -108.281 Base-Backbone interact. energy: -1.175 local terms energy: -103.454204 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -297.811460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.811460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.828753 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -79.935 Base-Backbone interact. energy: -2.049 local terms energy: -96.498299 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 22.017 (S_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: -375.963063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.963063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.818418 (E_RNA) where: Base-Base interactions energy: -279.983 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.052 local terms energy: -105.783183 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -495.397990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.874145 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.612 local terms energy: -128.320278 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -29.759 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -437.775586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.775586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.289539 (E_RNA) where: Base-Base interactions energy: -305.889 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.635 local terms energy: -137.766181 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.027398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.027398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.124363 (E_RNA) where: Base-Base interactions energy: -333.760 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.280 local terms energy: -129.083382 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 7.097 (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: 6 Temperature: 1.050000 Total energy: -395.851486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700571 (E_RNA) where: Base-Base interactions energy: -291.855 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.256 local terms energy: -124.825580 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 20.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -443.610202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.610202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.148049 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.398 local terms energy: -142.913266 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 10.538 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -392.658485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.658485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.561473 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -101.324 Base-Backbone interact. energy: 1.655 local terms energy: -127.721858 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -418.896884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.896884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.908568 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -108.290 Base-Backbone interact. energy: -1.572 local terms energy: -114.391574 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 14.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -406.294107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.560437 (E_RNA) where: Base-Base interactions energy: -308.269 where: short stacking energy: -113.984 Base-Backbone interact. energy: -1.247 local terms energy: -102.442120 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -369.753340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.686246 (E_RNA) where: Base-Base interactions energy: -264.021 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.072 local terms energy: -128.594053 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 22.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -397.649182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.149730 (E_RNA) where: Base-Base interactions energy: -292.243 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.313 local terms energy: -112.593640 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -30.927 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -494.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.482944 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.447 local terms energy: -119.177274 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -489.620527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.620527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264149 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.170 local terms energy: -131.519908 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 11.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -423.786529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.786529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.785031 (E_RNA) where: Base-Base interactions energy: -306.523 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.344 local terms energy: -128.917553 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 11.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -443.681722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.681722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.514727 (E_RNA) where: Base-Base interactions energy: -315.200 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.173 local terms energy: -139.142608 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -383.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.343603 (E_RNA) where: Base-Base interactions energy: -273.752 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.264 local terms energy: -137.328012 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 27.862 (S_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: 7 Temperature: 1.150000 Total energy: -435.646898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.646898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.527694 (E_RNA) where: Base-Base interactions energy: -333.514 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.679 local terms energy: -115.335296 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 13.881 (S_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: 7 Temperature: 1.200000 Total energy: -405.014356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.014356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.438764 (E_RNA) where: Base-Base interactions energy: -285.511 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.425 local terms energy: -131.598939 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -387.146046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.146046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.580819 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.922 local terms energy: -103.034682 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -398.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.438296 (E_RNA) where: Base-Base interactions energy: -300.151 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.434 local terms energy: -107.201241 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -450.688609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.688609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.393529 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.199 local terms energy: -102.357702 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -500.979501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671081 (E_RNA) where: Base-Base interactions energy: -365.630 where: short stacking energy: -126.481 Base-Backbone interact. energy: 0.837 local terms energy: -137.877541 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -485.819631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439892 (E_RNA) where: Base-Base interactions energy: -354.294 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.653 local terms energy: -146.493199 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -459.590269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.590269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.935221 (E_RNA) where: Base-Base interactions energy: -337.608 where: short stacking energy: -128.001 Base-Backbone interact. energy: -0.504 local terms energy: -131.823629 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 10.345 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -427.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.992472 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.477 local terms energy: -124.729708 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -476.490851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.490851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.304585 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -132.965 Base-Backbone interact. energy: -1.142 local terms energy: -130.290385 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -367.450851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.450851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.480739 (E_RNA) where: Base-Base interactions energy: -263.465 where: short stacking energy: -92.000 Base-Backbone interact. energy: 0.269 local terms energy: -123.589356 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 18.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -392.051590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.051590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.744779 (E_RNA) where: Base-Base interactions energy: -282.960 where: short stacking energy: -102.053 Base-Backbone interact. energy: -1.410 local terms energy: -116.375210 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -405.439020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.439020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.117112 (E_RNA) where: Base-Base interactions energy: -296.920 where: short stacking energy: -108.630 Base-Backbone interact. energy: 0.798 local terms energy: -118.995891 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 9.678 (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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -521.347983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.347983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.589880 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.225 local terms energy: -131.326236 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -482.067224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.067224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401919 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.148 local terms energy: -101.847662 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -507.793317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017271 (E_RNA) where: Base-Base interactions energy: -372.734 where: short stacking energy: -135.195 Base-Backbone interact. energy: 0.051 local terms energy: -137.334353 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -497.457482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670746 (E_RNA) where: Base-Base interactions energy: -363.493 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.675 local terms energy: -143.905324 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -442.680330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.002443 (E_RNA) where: Base-Base interactions energy: -313.247 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.615 local terms energy: -143.140701 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 14.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -478.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798464 (E_RNA) where: Base-Base interactions energy: -355.230 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.637 local terms energy: -133.318089 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -426.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.536182 (E_RNA) where: Base-Base interactions energy: -313.893 where: short stacking energy: -114.097 Base-Backbone interact. energy: -1.262 local terms energy: -116.380974 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -410.583670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.583670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.330503 (E_RNA) where: Base-Base interactions energy: -292.848 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.232 local terms energy: -123.251303 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -25.628 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -393.072788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.207964 (E_RNA) where: Base-Base interactions energy: -286.109 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.022 local terms energy: -124.077540 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -522.343212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.809042 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.109 local terms energy: -143.746994 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -418.960350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.960350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.591717 (E_RNA) where: Base-Base interactions energy: -318.388 where: short stacking energy: -117.102 Base-Backbone interact. energy: 2.118 local terms energy: -117.321958 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -495.532412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.246388 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.120 local terms energy: -120.384357 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195361 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -141.047 Base-Backbone interact. energy: 0.026 local terms energy: -137.931019 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -494.803419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.803419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.162157 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.973 local terms energy: -131.904254 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -487.551865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387328 (E_RNA) where: Base-Base interactions energy: -358.459 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.759 local terms energy: -142.105373 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.999542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.999542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.319660 (E_RNA) where: Base-Base interactions energy: -325.019 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.467 local terms energy: -128.833853 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 7.320 (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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -450.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.060670 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.206 local terms energy: -116.474775 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -420.501542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.501542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.520169 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.418 local terms energy: -129.049110 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 12.019 (S_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: 10 Temperature: 1.200000 Total energy: -540.966574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.966574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156605 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.233 local terms energy: -134.617700 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -387.974977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.974977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.698448 (E_RNA) where: Base-Base interactions energy: -281.546 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.260 local terms energy: -120.892527 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 14.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -491.477769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.477769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628595 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.289 local terms energy: -130.114211 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -402.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.175057 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.115 local terms energy: -109.554180 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -525.924668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.924668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.459355 (E_RNA) where: Base-Base interactions energy: -388.553 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.006 local terms energy: -138.900279 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.271 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -510.017933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.017933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457722 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -138.400 Base-Backbone interact. energy: -1.084 local terms energy: -133.688415 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 3.440 (S_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: 11 Temperature: 1.000000 Total energy: -488.347515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.347515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.590770 (E_RNA) where: Base-Base interactions energy: -352.264 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.439 local terms energy: -144.887723 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -449.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.615713 (E_RNA) where: Base-Base interactions energy: -333.127 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.627 local terms energy: -128.861788 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -452.592247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743670 (E_RNA) where: Base-Base interactions energy: -319.030 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.203 local terms energy: -143.510758 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 10.151 (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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -561.669564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069845 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.011 local terms energy: -149.212052 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.726 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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -417.480409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.480409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.375050 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.528 local terms energy: -128.431919 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 7.895 (S_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: 11 Temperature: 1.250000 Total energy: -492.500777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.500777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.661895 (E_RNA) where: Base-Base interactions energy: -368.197 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.075 local terms energy: -130.390303 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -369.936477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.936477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.796319 (E_RNA) where: Base-Base interactions energy: -283.103 where: short stacking energy: -99.686 Base-Backbone interact. energy: -0.324 local terms energy: -104.369783 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 17.860 (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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -436.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.696850 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.360 local terms energy: -102.790193 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 8.809 (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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -518.638400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.638400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907422 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.104 local terms energy: -142.336349 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.908 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -503.110124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.110124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.206290 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.604 local terms energy: -134.504218 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -497.165430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.145494 (E_RNA) where: Base-Base interactions energy: -358.790 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.718 local terms energy: -147.583936 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -479.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.060523 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.707 local terms energy: -125.238572 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 9.238 (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: 12 Temperature: 1.100000 Total energy: -568.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175178 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.174 local terms energy: -150.638643 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -49.622 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -447.929183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.929183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.421085 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.214 local terms energy: -127.002922 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 6.492 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -514.460477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.460477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656531 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -143.189 Base-Backbone interact. energy: 0.759 local terms energy: -137.634690 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 6.196 (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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -429.616602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.616602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.192281 (E_RNA) where: Base-Base interactions energy: -306.307 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.224 local terms energy: -127.661026 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -32.834 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -465.569500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.569500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.572114 (E_RNA) where: Base-Base interactions energy: -360.685 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.323 local terms energy: -113.564053 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -374.907807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216145 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.665 local terms energy: -121.177698 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 20.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -555.078261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614858 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.108 local terms energy: -146.210879 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.148 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -501.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634396 (E_RNA) where: Base-Base interactions energy: -370.428 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.687 local terms energy: -144.488356 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -486.999525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.999525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.847315 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.414 local terms energy: -138.982957 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -574.903283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135570 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.001 local terms energy: -154.056699 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.857 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -479.274577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.274577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310877 (E_RNA) where: Base-Base interactions energy: -348.888 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.644 local terms energy: -136.779143 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 7.036 (S_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: 13 Temperature: 1.150000 Total energy: -524.965872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.965872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.661463 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -146.509 Base-Backbone interact. energy: 5.301 local terms energy: -144.016356 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -456.726440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.726440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.721956 (E_RNA) where: Base-Base interactions energy: -328.552 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.665 local terms energy: -130.504917 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 2.996 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -485.337157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.337157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.427841 (E_RNA) where: Base-Base interactions energy: -359.418 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.105 local terms energy: -126.904321 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -406.563495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.563495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.033239 (E_RNA) where: Base-Base interactions energy: -300.046 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.780 local terms energy: -118.207262 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -407.359548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.359548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.602261 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.364 local terms energy: -121.109007 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 18.243 (S_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: 14 Temperature: 0.900000 Total energy: -545.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577703 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.229 local terms energy: -142.586953 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -38.253 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: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -497.711227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.711227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286564 (E_RNA) where: Base-Base interactions energy: -363.166 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.819 local terms energy: -143.301414 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -582.887734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360412 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.240 local terms energy: -153.839155 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.085 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -482.651727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.250471 (E_RNA) where: Base-Base interactions energy: -352.804 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.524 local terms energy: -140.922007 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -512.757177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.940762 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.135 local terms energy: -136.362313 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 3.184 (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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -436.527858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.449951 (E_RNA) where: Base-Base interactions energy: -314.592 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.949 local terms energy: -130.908947 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -528.273008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.680341 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.159 local terms energy: -136.639918 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -458.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.682665 (E_RNA) where: Base-Base interactions energy: -337.014 where: short stacking energy: -124.108 Base-Backbone interact. energy: 0.145 local terms energy: -125.814579 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -462.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480316 (E_RNA) where: Base-Base interactions energy: -354.512 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.097 local terms energy: -127.871676 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 20.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -403.302290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.302290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.172970 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.568 local terms energy: -106.068216 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -549.966486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.966486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538872 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.173 local terms energy: -141.558629 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -589.299625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462782 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.043 local terms energy: -156.174321 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.483 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: 15 Temperature: 1.000000 Total energy: -491.788527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.788527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.148556 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.985 local terms energy: -146.908576 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -479.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.405416 (E_RNA) where: Base-Base interactions energy: -355.260 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.433 local terms energy: -133.712035 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 9.717 (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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -535.717394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.717394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.179902 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.852 local terms energy: -148.386829 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 5.463 (S_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: 15 Temperature: 1.150000 Total energy: -554.665481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953754 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.002 local terms energy: -149.604760 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.000 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -402.942852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.942852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.104311 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.597 local terms energy: -116.242051 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -474.999170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.999170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559585 (E_RNA) where: Base-Base interactions energy: -362.028 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.008 local terms energy: -128.523584 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 15.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -457.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.621649 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -135.892 Base-Backbone interact. energy: 0.273 local terms energy: -108.709153 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -411.006548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.006548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.597023 (E_RNA) where: Base-Base interactions energy: -298.935 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.168 local terms energy: -125.493574 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 13.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -595.551976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650475 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.002 local terms energy: -161.870959 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -542.631914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966501 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.099 local terms energy: -143.052644 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -496.747420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.747420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352884 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.720 local terms energy: -151.114204 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 11.605 (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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -497.947410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059438 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.082 local terms energy: -132.175833 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -554.508991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755335 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.003 local terms energy: -149.075171 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -532.866942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.857858 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.216 local terms energy: -140.315488 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -490.872272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841605 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.182 local terms energy: -144.341196 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 17.969 (S_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: 16 Temperature: 1.250000 Total energy: -387.787318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.787318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.790715 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -111.290 Base-Backbone interact. energy: 0.515 local terms energy: -114.003460 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 17.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -454.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.589898 (E_RNA) where: Base-Base interactions energy: -336.407 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.059 local terms energy: -128.123586 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -405.531078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.531078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146268 (E_RNA) where: Base-Base interactions energy: -288.471 where: short stacking energy: -116.648 Base-Backbone interact. energy: 1.434 local terms energy: -129.109284 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -598.331544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525444 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.001 local terms energy: -169.367410 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -563.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743851 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.113 local terms energy: -145.280448 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -500.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974533 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.610 local terms energy: -146.194394 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -559.023734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276126 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.156 local terms energy: -150.547474 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -494.350455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.350455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.044601 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.675 local terms energy: -134.687621 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -541.601746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.601746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388358 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.010 local terms energy: -148.431982 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 1.787 (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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -508.474530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621457 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.295 local terms energy: -137.477678 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 13.147 (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: 17 Temperature: 1.250000 Total energy: -514.680676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.680676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.060531 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.005 local terms energy: -141.031307 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.732 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -397.757344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.757344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.619647 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.753 local terms energy: -121.914404 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -422.939569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.939569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.752233 (E_RNA) where: Base-Base interactions energy: -323.409 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.810 local terms energy: -108.533177 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 9.813 (S_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: 18 Temperature: 0.900000 Total energy: -600.572644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971024 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -163.784225 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.465 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -560.015981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149683 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -148.915 Base-Backbone interact. energy: 0.674 local terms energy: -150.118393 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -568.471603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.471603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.818302 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.041 local terms energy: -161.878837 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -48.220 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: 18 Temperature: 1.050000 Total energy: -477.476471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.476471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748333 (E_RNA) where: Base-Base interactions energy: -349.976 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.415 local terms energy: -140.357737 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -545.930370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203080 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.003 local terms energy: -149.627579 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -476.898191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.898191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.469146 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.280 local terms energy: -131.381462 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -538.663279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.352063 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.161 local terms energy: -135.568462 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.436 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -493.951606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.951606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320025 (E_RNA) where: Base-Base interactions energy: -376.864 where: short stacking energy: -150.126 Base-Backbone interact. energy: 0.484 local terms energy: -129.939271 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 12.368 (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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -500.894979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.894979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479227 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.004 local terms energy: -129.078155 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -356.620880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.620880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.492202 (E_RNA) where: Base-Base interactions energy: -269.922 where: short stacking energy: -107.453 Base-Backbone interact. energy: 0.642 local terms energy: -105.212377 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 17.871 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -600.590763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118697 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.002 local terms energy: -162.383070 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.432 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: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -585.563015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833922 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.005 local terms energy: -157.215494 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -572.975650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691981 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.425 local terms energy: -157.719284 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -573.679212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780497 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.012 local terms energy: -150.249598 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.957 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -478.465416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.465416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515575 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.684 local terms energy: -134.548979 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -542.470611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936063 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.004 local terms energy: -140.861990 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.850 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -484.333885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578358 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -133.911 Base-Backbone interact. energy: 1.573 local terms energy: -134.140872 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 5.244 (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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -514.557730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.675124 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.253 local terms energy: -133.858506 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -472.733733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.733733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.611667 (E_RNA) where: Base-Base interactions energy: -362.325 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.028 local terms energy: -128.258833 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 17.878 (S_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: 19 Temperature: 1.350000 Total energy: -364.254818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.012141 (E_RNA) where: Base-Base interactions energy: -274.194 where: short stacking energy: -102.650 Base-Backbone interact. energy: 1.760 local terms energy: -108.578004 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 16.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -601.513198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727556 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.239 local terms energy: -161.934019 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -578.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658988 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -151.421631 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.082 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -574.079253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419339 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.048 local terms energy: -152.328156 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -556.273397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832900 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -160.901 Base-Backbone interact. energy: 0.273 local terms energy: -149.610106 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -45.880 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -553.774519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958257 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.007 local terms energy: -144.583205 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -44.360 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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -463.179542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.179542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306226 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.593 local terms energy: -125.007249 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 10.127 (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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -566.446997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608581 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.008 local terms energy: -150.533425 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.222 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -466.098501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.098501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.308298 (E_RNA) where: Base-Base interactions energy: -335.651 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.277 local terms energy: -138.381085 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -467.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.088629 (E_RNA) where: Base-Base interactions energy: -361.266 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.083 local terms energy: -124.739727 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 18.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -367.460891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.460891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.171452 (E_RNA) where: Base-Base interactions energy: -264.384 where: short stacking energy: -105.051 Base-Backbone interact. energy: 1.436 local terms energy: -118.222876 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -593.511050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.511050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857936 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.181 local terms energy: -159.490989 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.245 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -585.120889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295500 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.008 local terms energy: -152.941679 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -579.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.574855 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.453 local terms energy: -159.406067 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.183 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -557.862464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147297 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.003 local terms energy: -147.779832 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -553.850982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165610 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.204 local terms energy: -136.560978 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -44.725 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -568.888232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.888232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272222 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.092200 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -453.351812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.351812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.055001 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -125.736 Base-Backbone interact. energy: -0.232 local terms energy: -134.388148 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -479.051447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.546183 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -142.465 Base-Backbone interact. energy: 0.208 local terms energy: -140.232231 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 20.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -466.185992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.185992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849938 (E_RNA) where: Base-Base interactions energy: -350.581 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.093 local terms energy: -127.361965 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 11.664 (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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -356.602965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.602965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465296 (E_RNA) where: Base-Base interactions energy: -271.213 where: short stacking energy: -105.185 Base-Backbone interact. energy: 2.030 local terms energy: -103.282320 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 15.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -591.083750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317189 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -162.396 Base-Backbone interact. energy: 0.297 local terms energy: -166.783708 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.506 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -601.439303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521583 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -166.229525 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.561 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: 22 Temperature: 1.000000 Total energy: -569.571436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933687 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.044 local terms energy: -149.777274 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -562.788664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788664 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.008 local terms energy: -142.626539 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -573.765266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942048 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.006 local terms energy: -156.394062 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -555.630558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229458 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.466 local terms energy: -147.536390 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -500.612847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572495 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.006 local terms energy: -139.904841 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 15.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -437.642983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.642983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.746904 (E_RNA) where: Base-Base interactions energy: -327.023 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.813 local terms energy: -122.910452 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 13.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -464.683933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508250 (E_RNA) where: Base-Base interactions energy: -341.964 where: short stacking energy: -131.287 Base-Backbone interact. energy: 1.272 local terms energy: -128.816560 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -371.100125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747491 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.452 local terms energy: -121.367046 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -599.062696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279540 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -163.059 Base-Backbone interact. energy: 0.071 local terms energy: -169.853975 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -567.454161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995941 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.002 local terms energy: -142.136533 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -46.795 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -590.926653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192617 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.878133 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -587.043396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413853 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.004 local terms energy: -165.525213 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -566.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201248 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.023 local terms energy: -144.965945 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -49.495 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -555.547777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139204 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.032 local terms energy: -140.971310 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -495.781066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588774 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.006 local terms energy: -145.029997 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 15.808 (S_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: 23 Temperature: 1.250000 Total energy: -483.109230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.109230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.736813 (E_RNA) where: Base-Base interactions energy: -352.760 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.873 local terms energy: -137.103904 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 7.628 (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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -415.619933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.619933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.052561 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.215 local terms energy: -114.332924 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -351.332108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.332108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994273 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.822 local terms energy: -115.500242 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 19.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -600.415711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.693127 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.008 local terms energy: -164.014634 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -571.368195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507495 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.083 local terms energy: -143.917690 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -595.266333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788713 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -176.553477 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -50.879 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -574.097992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.397245 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.158 local terms energy: -160.396029 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -568.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405497 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.183 local terms energy: -140.905406 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -559.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170039 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.124 local terms energy: -138.140230 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -483.546173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.546173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.179672 (E_RNA) where: Base-Base interactions energy: -356.750 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.286 local terms energy: -130.143913 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 3.633 (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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -484.750398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.750398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106664 (E_RNA) where: Base-Base interactions energy: -353.722 where: short stacking energy: -138.880 Base-Backbone interact. energy: 0.082 local terms energy: -143.466345 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -371.029973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.029973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.492621 (E_RNA) where: Base-Base interactions energy: -270.930 where: short stacking energy: -107.077 Base-Backbone interact. energy: -1.509 local terms energy: -116.053807 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 17.463 (S_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: 24 Temperature: 1.350000 Total energy: -416.923120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.830691 (E_RNA) where: Base-Base interactions energy: -310.973 where: short stacking energy: -130.686 Base-Backbone interact. energy: 1.015 local terms energy: -127.871971 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 20.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -609.259127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461148 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -172.801408 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.761058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839633 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.104533 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -590.466819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651743 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.002 local terms energy: -160.754797 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -580.483476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768267 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -164.514 Base-Backbone interact. energy: 1.731 local terms energy: -155.225799 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.646 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -569.585219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873715 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.001 local terms energy: -152.494034 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -552.718069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786808 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.035 local terms energy: -144.553326 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -479.588121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165043 (E_RNA) where: Base-Base interactions energy: -344.567 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.615 local terms energy: -139.983094 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -498.466284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.198147 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.002 local terms energy: -141.718038 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 12.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -376.251403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.741650 (E_RNA) where: Base-Base interactions energy: -287.316 where: short stacking energy: -109.237 Base-Backbone interact. energy: 14.491 local terms energy: -117.916961 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 14.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -428.395988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.395988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371506 (E_RNA) where: Base-Base interactions energy: -312.479 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.234 local terms energy: -130.658268 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 14.976 (S_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: 26 Temperature: 0.900000 Total energy: -603.116824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259751 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.042 local terms energy: -162.382891 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.107 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: 26 Temperature: 0.950000 Total energy: -591.975461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.975461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121720 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.575 local terms energy: -154.362194 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -594.178757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418537 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.182 local terms energy: -160.109158 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.411 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -589.807200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046147 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.043 local terms energy: -164.691081 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -569.492592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646018 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.000 local terms energy: -147.813094 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -562.584025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777996 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.122 local terms energy: -152.058659 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -493.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439905 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.003 local terms energy: -148.426519 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 15.050 (S_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: 26 Temperature: 1.250000 Total energy: -470.617069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.617069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940992 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.532 local terms energy: -119.640886 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 8.324 (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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -436.628871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.628871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.425363 (E_RNA) where: Base-Base interactions energy: -327.400 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.904 local terms energy: -121.480902 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 12.796 (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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -448.515474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.515474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.975617 (E_RNA) where: Base-Base interactions energy: -327.867 where: short stacking energy: -115.305 Base-Backbone interact. energy: 0.791 local terms energy: -122.899115 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -35.897 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -612.924616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.924616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.195246 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.001 local terms energy: -172.586591 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -602.191882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250887 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.002 local terms energy: -166.027060 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -582.754909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057401 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.000 local terms energy: -153.882057 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -578.392432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593725 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.001 local terms energy: -154.513382 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -579.784916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076960 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -151.412951 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.396 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -495.603295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531465 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -149.164 Base-Backbone interact. energy: 0.599 local terms energy: -136.262515 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -566.846969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129412 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.001 local terms energy: -148.280233 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -476.011097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.972853 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -135.044 Base-Backbone interact. energy: 1.205 local terms energy: -119.483632 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -432.510081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.040258 (E_RNA) where: Base-Base interactions energy: -318.193 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.093 local terms energy: -129.711084 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 11.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -461.169408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.435076 (E_RNA) where: Base-Base interactions energy: -335.918 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.162 local terms energy: -129.354893 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -602.700690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738490 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.004 local terms energy: -169.706612 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -602.105359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292744 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.003 local terms energy: -161.770251 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.841 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -580.979446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110479 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.003 local terms energy: -148.030799 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -577.276493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790529 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.003 local terms energy: -163.223397 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.074 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -576.905008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997612 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.280 local terms energy: -147.431528 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.219 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: 28 Temperature: 1.150000 Total energy: -514.936534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800814 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.056 local terms energy: -133.814306 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 12.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -552.783950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115397 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.001 local terms energy: -140.518043 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -470.046383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.823100 (E_RNA) where: Base-Base interactions energy: -352.328 where: short stacking energy: -134.902 Base-Backbone interact. energy: 1.041 local terms energy: -128.020502 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -480.268534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.268534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.034682 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -128.666 Base-Backbone interact. energy: 0.313 local terms energy: -126.864766 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -403.483401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.483401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.296076 (E_RNA) where: Base-Base interactions energy: -299.503 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.398 local terms energy: -120.091469 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.945358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027979 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.000 local terms energy: -166.315573 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -589.448138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613167 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.010 local terms energy: -156.539998 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -611.834027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.834027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987063 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.001 local terms energy: -169.627762 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.705 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -572.445430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595661 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.166 local terms energy: -148.947423 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -582.320121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742223 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.003 local terms energy: -158.281003 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -48.842 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -565.024508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232292 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.002 local terms energy: -153.894520 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -503.920950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.920950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376001 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.010 local terms energy: -145.547758 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -497.689888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.689888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.733648 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -129.432 Base-Backbone interact. energy: 0.678 local terms energy: -142.206770 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -447.979372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.979372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.230330 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.397 local terms energy: -100.268834 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -402.093180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.093180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.853493 (E_RNA) where: Base-Base interactions energy: -306.048 where: short stacking energy: -112.407 Base-Backbone interact. energy: -1.362 local terms energy: -107.319957 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -591.015476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340996 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.218 local terms energy: -162.998578 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.854 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -600.464738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670598 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.000 local terms energy: -165.147254 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -592.693846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825937 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.002 local terms energy: -158.345753 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -588.638959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.638959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739295 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.024 local terms energy: -163.192197 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.492 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: 30 Temperature: 1.100000 Total energy: -566.504581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921296 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.001 local terms energy: -156.825541 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.431 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -571.947033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287821 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -152.738987 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -488.266677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.266677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846728 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.091 local terms energy: -130.053382 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -484.919393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.919393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261759 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.143 local terms energy: -142.440100 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 16.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -472.475247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.475247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.194538 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.221 local terms energy: -119.856646 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -408.279623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.279623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.652154 (E_RNA) where: Base-Base interactions energy: -297.142 where: short stacking energy: -108.188 Base-Backbone interact. energy: 0.473 local terms energy: -127.614875 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -594.492284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.492284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816107 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.241 local terms energy: -167.029555 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -52.273 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -593.802211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837615 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.003 local terms energy: -165.769093 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.035 (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: 31 Temperature: 1.000000 Total energy: -593.664485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896312 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.002 local terms energy: -161.615410 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -581.443631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809041 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.003 local terms energy: -152.658861 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -574.530526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030095 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.040798 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.198 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -564.820572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563796 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.000 local terms energy: -156.844939 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.979 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -497.741581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.993231 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -131.164 Base-Backbone interact. energy: 1.862 local terms energy: -140.686058 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.688 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -474.953784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960805 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -130.631 Base-Backbone interact. energy: -0.221 local terms energy: -127.694279 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -472.784235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.927824 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.005 local terms energy: -129.960394 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 15.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -400.761035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.661819 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.276 local terms energy: -131.468747 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 17.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -601.381407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.499586 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.004 local terms energy: -172.876777 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.895 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -590.442614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692207 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.000 local terms energy: -157.470003 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -579.708508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837872 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -155.297710 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -582.269905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992182 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.279 local terms energy: -161.784223 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.063 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -582.529858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820658 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.005 local terms energy: -151.313921 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -565.002329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372775 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.002 local terms energy: -154.061236 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.022 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -482.821006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.821006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.291899 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.149 local terms energy: -139.038866 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -36.996 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: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -477.665001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.583571 (E_RNA) where: Base-Base interactions energy: -345.580 where: short stacking energy: -130.920 Base-Backbone interact. energy: -0.042 local terms energy: -133.961907 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 1.919 (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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -396.890074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.233998 (E_RNA) where: Base-Base interactions energy: -295.682 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.109 local terms energy: -121.442931 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 20.344 (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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -467.664948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.664948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.747661 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.055 local terms energy: -135.847525 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 17.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -597.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567623 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.050 local terms energy: -168.656344 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -591.373270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713741 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.004 local terms energy: -157.451374 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -578.235958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452269 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.016 local terms energy: -159.220865 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.777 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -586.890367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111316 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.280 local terms energy: -156.374784 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.235 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -577.807387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082988 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.001 local terms energy: -146.155887 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.967 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -569.016214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572512 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.041 local terms energy: -159.607175 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -485.912589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.912589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006672 (E_RNA) where: Base-Base interactions energy: -356.926 where: short stacking energy: -128.560 Base-Backbone interact. energy: -1.110 local terms energy: -136.484149 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -486.316317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.316317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.881226 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -131.978 Base-Backbone interact. energy: 5.624 local terms energy: -126.425347 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -415.279095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.279095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642300 (E_RNA) where: Base-Base interactions energy: -316.873 where: short stacking energy: -120.617 Base-Backbone interact. energy: 0.739 local terms energy: -123.508628 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 24.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -461.965317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.965317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294783 (E_RNA) where: Base-Base interactions energy: -360.387 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.005 local terms energy: -116.902363 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 15.329 (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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -604.541744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684446 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -167.762985 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.037067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.131183 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.002 local terms energy: -158.654337 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -583.458749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660580 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.000 local terms energy: -153.561427 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.802 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: 34 Temperature: 1.050000 Total energy: -586.792565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892873 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.170 local terms energy: -162.478519 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.293 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -588.086131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197852 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.000 local terms energy: -157.049172 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -571.497177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593097 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.292 local terms energy: -146.526823 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.092 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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -493.332379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.332379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990540 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.063 local terms energy: -141.146126 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -480.526736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.526736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.228366 (E_RNA) where: Base-Base interactions energy: -354.608 where: short stacking energy: -140.246 Base-Backbone interact. energy: -1.034 local terms energy: -133.586439 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -422.277195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.277195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.415221 (E_RNA) where: Base-Base interactions energy: -321.545 where: short stacking energy: -120.760 Base-Backbone interact. energy: 0.135 local terms energy: -116.005729 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 15.138 (S_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: 34 Temperature: 1.350000 Total energy: -484.400015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.400015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358204 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.017 local terms energy: -123.217306 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -596.756633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992716 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.050 local terms energy: -159.026496 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.392 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -589.549357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787640 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.587 local terms energy: -162.961655 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.128 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -592.684835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713870 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.016 local terms energy: -163.618549 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -584.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864003 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.002 local terms energy: -157.044993 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.787 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -577.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976794 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.001 local terms energy: -151.453061 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -569.346101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427212 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.001 local terms energy: -150.354496 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -499.207793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.207793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176425 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -132.024 Base-Backbone interact. energy: 0.280 local terms energy: -132.600114 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 1.969 (S_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: 35 Temperature: 1.250000 Total energy: -476.705660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.705660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612189 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.918 local terms energy: -124.473908 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -424.446956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.446956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.938919 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -121.786 Base-Backbone interact. energy: 2.907 local terms energy: -127.928556 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -475.842510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.842510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922516 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.016 local terms energy: -137.668585 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 16.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -596.933451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123363 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.001 local terms energy: -157.214371 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -600.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729998 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.000 local terms energy: -158.648790 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -595.906411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181441 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.133584 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -583.705020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.705020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938103 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.123 local terms energy: -159.984035 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -575.649346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941894 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.000 local terms energy: -157.991677 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -50.981 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -573.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507031 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.003 local terms energy: -159.388028 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -484.759224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.759224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339679 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.180 local terms energy: -133.074708 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -500.048958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.292009 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.496 local terms energy: -132.318220 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -482.494479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.494479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.214660 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -150.511 Base-Backbone interact. energy: 0.280 local terms energy: -131.837227 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 16.720 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -408.212806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.212806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029515 (E_RNA) where: Base-Base interactions energy: -309.769 where: short stacking energy: -114.128 Base-Backbone interact. energy: -0.085 local terms energy: -110.175601 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 11.817 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -594.795365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902036 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -165.106505 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -593.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891028 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.009 local terms energy: -161.962865 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -590.001462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428925 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.002 local terms energy: -162.531346 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -586.709024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882643 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.005 local terms energy: -157.374956 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -579.906967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188145 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.001 local terms energy: -160.774288 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -556.405380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.405380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819312 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.240 local terms energy: -144.397970 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -483.847952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.195641 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.604 local terms energy: -126.528388 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 8.348 (S_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: 37 Temperature: 1.250000 Total energy: -486.943995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.943995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187763 (E_RNA) where: Base-Base interactions energy: -374.598 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.026 local terms energy: -127.563865 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -487.342780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.774105 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -138.682 Base-Backbone interact. energy: 1.107 local terms energy: -128.498514 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.431 (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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -414.272466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.272466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.881485 (E_RNA) where: Base-Base interactions energy: -318.007 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.619 local terms energy: -113.255750 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 17.609 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -604.332426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.332426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504879 (E_RNA) where: Base-Base interactions energy: -441.343 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.008 local terms energy: -163.154595 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -599.468229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483115 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.069 local terms energy: -164.007350 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.133 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -592.075935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260550 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.240 local terms energy: -172.440430 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -578.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606020 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.885054 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.859 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -569.466729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888199 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -142.401298 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.896 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: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -574.244549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679081 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.001 local terms energy: -149.363154 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -490.823122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.268930 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.002 local terms energy: -128.899147 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 15.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -483.575069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.575069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.954691 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.653 local terms energy: -138.011187 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -420.282827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.282827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.186350 (E_RNA) where: Base-Base interactions energy: -318.967 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.441 local terms energy: -116.777869 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 15.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -440.838149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.838149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.255235 (E_RNA) where: Base-Base interactions energy: -331.452 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.104 local terms energy: -111.700007 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -596.454101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511860 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.002 local terms energy: -160.250324 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.178 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -598.828345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.962438 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.000 local terms energy: -165.031052 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -589.604076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945943 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.291 local terms energy: -167.347003 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.222 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: 39 Temperature: 1.050000 Total energy: -590.155585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459190 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.002 local terms energy: -166.649958 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -563.003051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493715 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.005 local terms energy: -143.649373 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -553.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661482 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.001 local terms energy: -144.616327 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -495.906154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.906154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.517532 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.019 local terms energy: -135.953845 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 16.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -419.406582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.406582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.277536 (E_RNA) where: Base-Base interactions energy: -312.718 where: short stacking energy: -116.664 Base-Backbone interact. energy: 0.494 local terms energy: -124.053229 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 16.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -452.634821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.634821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.048164 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.141 local terms energy: -122.370676 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 5.413 (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: 39 Temperature: 1.350000 Total energy: -450.459637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.459637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.336728 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -120.539 Base-Backbone interact. energy: -0.448 local terms energy: -121.241813 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -35.819 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757776 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.446433 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -599.009819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.009819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187301 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.005 local terms energy: -167.569493 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.718 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -586.567284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198791 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.077 local terms energy: -157.932276 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -585.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951692 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.003 local terms energy: -160.062151 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -578.614669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716880 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.124 local terms energy: -155.155246 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -569.309096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890254 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.122 local terms energy: -161.504784 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -519.528135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682152 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.000 local terms energy: -153.506767 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -429.714087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.714087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.201093 (E_RNA) where: Base-Base interactions energy: -319.273 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.042 local terms energy: -126.095806 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 15.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -463.347350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.657955 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -131.928 Base-Backbone interact. energy: -0.268 local terms energy: -142.226517 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 12.311 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -425.653392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.653392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.885269 (E_RNA) where: Base-Base interactions energy: -306.973 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.367 local terms energy: -125.545154 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 7.232 (S_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: 41 Temperature: 0.900000 Total energy: -603.631349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854589 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -162.752603 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.310 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -593.482658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624266 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.000 local terms energy: -160.083802 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -595.093513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331745 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -162.670440 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -581.581052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875921 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.064148 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -49.195 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -570.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371256 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -146.603596 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -513.652224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.609145 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.023 local terms energy: -138.690519 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -552.994968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039173 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.023 local terms energy: -151.881434 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -456.891430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.891430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119240 (E_RNA) where: Base-Base interactions energy: -354.357 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.156 local terms energy: -108.606179 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 6.228 (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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -423.948604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.948604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066284 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.114 local terms energy: -130.223135 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 17.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -417.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.931585 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.186 local terms energy: -107.476994 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -602.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548024 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.001 local terms energy: -164.853129 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -52.531 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -593.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538037 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.000 local terms energy: -166.944714 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -586.775772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896793 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.044 local terms energy: -155.971054 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -593.540423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.540423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748108 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.000 local terms energy: -161.381944 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -511.062104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.062104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.681356 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.107 local terms energy: -154.863048 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 16.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -573.937954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.436880 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.003 local terms energy: -151.380924 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.814 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -566.102374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399861 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.002 local terms energy: -147.647770 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.746 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: 42 Temperature: 1.250000 Total energy: -461.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116587 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.307 local terms energy: -126.272780 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 8.332 (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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -421.939020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.939020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.541938 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.098 local terms energy: -118.756868 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 16.603 (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: 42 Temperature: 1.350000 Total energy: -413.790525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.790525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.478486 (E_RNA) where: Base-Base interactions energy: -303.288 where: short stacking energy: -99.172 Base-Backbone interact. energy: 0.800 local terms energy: -112.990413 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -26.342 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -603.027923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218814 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.005 local terms energy: -155.950326 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.481 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -604.696655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825632 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -171.659841 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -586.877914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.877914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340449 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.170 local terms energy: -160.707172 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -600.172047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425175 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -171.398260 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -506.542472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.542472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064062 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.001 local terms energy: -140.283380 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -561.092052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393779 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.002 local terms energy: -145.869666 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.393 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -562.658457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198651 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.240 local terms energy: -145.064882 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.062 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -442.207719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.207719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.852070 (E_RNA) where: Base-Base interactions energy: -327.160 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.368 local terms energy: -129.711933 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -408.803871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.803871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.732432 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.011 local terms energy: -123.960283 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 12.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -426.258110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.258110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.420307 (E_RNA) where: Base-Base interactions energy: -307.036 where: short stacking energy: -113.129 Base-Backbone interact. energy: 0.251 local terms energy: -126.635305 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 7.162 (S_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: 44 Temperature: 0.900000 Total energy: -601.181018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389471 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.003 local terms energy: -165.212870 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.257595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269695 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.002 local terms energy: -163.803895 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -595.852289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048772 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -164.081 Base-Backbone interact. energy: 0.200 local terms energy: -161.394869 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.662 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -577.961431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305087 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.012 local terms energy: -147.272727 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.659 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: 44 Temperature: 1.100000 Total energy: -579.019824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494404 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.000 local terms energy: -162.179305 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -505.334760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.334760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626753 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.002 local terms energy: -157.455346 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 14.292 (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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -564.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684447 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.000 local terms energy: -139.042552 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -436.039032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.039032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432216 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -119.732 Base-Backbone interact. energy: 0.527 local terms energy: -119.279380 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 7.393 (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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -402.655537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.439551 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.313 local terms energy: -98.387436 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 13.784 (S_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: 44 Temperature: 1.350000 Total energy: -399.052455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.052455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.748112 (E_RNA) where: Base-Base interactions energy: -285.598 where: short stacking energy: -98.035 Base-Backbone interact. energy: -0.635 local terms energy: -120.515040 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.788388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.788388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854571 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.004 local terms energy: -167.996667 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -586.920928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.316974 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.003 local terms energy: -164.757818 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -585.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045577 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -165.849 Base-Backbone interact. energy: 0.205 local terms energy: -159.357015 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -51.478 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -578.567862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760770 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.002 local terms energy: -142.347284 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -577.552387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008277 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.004 local terms energy: -141.340677 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -577.114791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640882 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.000 local terms energy: -157.753574 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -491.733291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.512634 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.223 local terms energy: -128.692059 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -437.594825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.573874 (E_RNA) where: Base-Base interactions energy: -332.634 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.217 local terms energy: -116.811297 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 11.979 (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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -393.220522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.220522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.610172 (E_RNA) where: Base-Base interactions energy: -273.259 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.053 local terms energy: -133.298290 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -389.206104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.275002 (E_RNA) where: Base-Base interactions energy: -283.399 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.428 local terms energy: -113.447337 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -601.952046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073881 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.024 local terms energy: -167.409509 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.193581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516061 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.124 local terms energy: -167.490491 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -594.662333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.009012 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.122 local terms energy: -160.799702 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.758 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -572.268716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475954 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.005 local terms energy: -144.031061 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.149 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -570.084860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313113 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.322 local terms energy: -152.585699 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -579.309150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585880 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.003 local terms energy: -157.205080 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.348 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -477.006524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.576396 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.737 local terms energy: -126.851458 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 9.570 (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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -490.267880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.267880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302478 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.108 local terms energy: -139.001639 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 15.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -390.716864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.899193 (E_RNA) where: Base-Base interactions energy: -294.245 where: short stacking energy: -104.751 Base-Backbone interact. energy: -1.014 local terms energy: -107.640223 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -385.616858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946402 (E_RNA) where: Base-Base interactions energy: -285.469 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.830 local terms energy: -108.050292 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 8.330 (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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -600.419949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.658703 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -158.506581 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -600.691065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906784 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.001 local terms energy: -165.383836 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -52.281 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -590.904242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.904242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978896 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.000 local terms energy: -161.342832 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -575.807378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971864 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.006 local terms energy: -155.525438 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -574.587868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854169 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.041 local terms energy: -149.941055 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -567.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367640 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.248 local terms energy: -153.361904 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -460.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757322 (E_RNA) where: Base-Base interactions energy: -344.534 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.451 local terms energy: -125.593871 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -484.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491416 (E_RNA) where: Base-Base interactions energy: -365.252 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.227 local terms energy: -136.068479 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -408.752163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.752163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.220842 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.187 local terms energy: -114.728622 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -382.214852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.214852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.271746 (E_RNA) where: Base-Base interactions energy: -281.781 where: short stacking energy: -107.271 Base-Backbone interact. energy: 0.406 local terms energy: -110.897222 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -602.181300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366575 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.240 local terms energy: -167.668034 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -597.292831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424577 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.004 local terms energy: -167.468442 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -590.674837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688835 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.468 local terms energy: -157.597673 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -47.980 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -584.300622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436745 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.001 local terms energy: -161.715760 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.091 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: 48 Temperature: 1.100000 Total energy: -585.106420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346928 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.000 local terms energy: -152.544775 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -566.518644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040553 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.001 local terms energy: -148.856466 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -452.041292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.041292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.207447 (E_RNA) where: Base-Base interactions energy: -342.251 where: short stacking energy: -125.763 Base-Backbone interact. energy: -1.320 local terms energy: -115.636202 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -499.801141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.801141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811812 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.002 local terms energy: -133.036592 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -405.072389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.072389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.164400 (E_RNA) where: Base-Base interactions energy: -296.879 where: short stacking energy: -116.173 Base-Backbone interact. energy: -1.154 local terms energy: -118.131483 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 11.092 (S_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: 48 Temperature: 1.350000 Total energy: -420.271443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.271443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.260235 (E_RNA) where: Base-Base interactions energy: -317.742 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.131 local terms energy: -108.387290 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -604.418790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514808 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.819685 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.473 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -592.523192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673468 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.022 local terms energy: -157.755588 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.720 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: 49 Temperature: 1.000000 Total energy: -583.443921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780673 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.012 local terms energy: -156.560986 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -577.120733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.120733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608403 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.002 local terms energy: -159.626792 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -51.451 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -578.574156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718477 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.003 local terms energy: -153.809040 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -572.522383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.929922 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.014 local terms energy: -157.742541 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.663 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -449.164396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.129398 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.708 local terms energy: -123.812905 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 8.965 (S_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: 49 Temperature: 1.250000 Total energy: -486.569188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.569188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371560 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.219 local terms energy: -131.249396 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 14.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -393.901338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.901338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.012738 (E_RNA) where: Base-Base interactions energy: -287.111 where: short stacking energy: -105.979 Base-Backbone interact. energy: 0.039 local terms energy: -114.941240 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -409.556219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.556219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.359134 (E_RNA) where: Base-Base interactions energy: -293.704 where: short stacking energy: -111.552 Base-Backbone interact. energy: 1.549 local terms energy: -126.203745 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.365815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803392 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.002 local terms energy: -175.849977 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -600.411354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630299 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.002 local terms energy: -155.250071 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -51.031 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -586.115071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525369 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.002 local terms energy: -161.405959 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.671 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -583.649103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853998 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.003 local terms energy: -160.174469 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -52.496 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: 50 Temperature: 1.100000 Total energy: -569.295482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619037 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.367 local terms energy: -149.850422 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -577.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159918 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -155.826473 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -493.819880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.819880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022749 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.077 local terms energy: -146.784209 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -461.649844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663559 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -127.588 Base-Backbone interact. energy: 0.134 local terms energy: -133.768060 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -415.819782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.819782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.636532 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -109.173 Base-Backbone interact. energy: 2.361 local terms energy: -120.142992 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -409.738252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.738252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.835840 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.190 local terms energy: -118.096046 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.797625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914777 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -163.083166 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -51.781 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -592.662138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046190 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.001 local terms energy: -159.032679 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -52.239 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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.729596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834352 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.005 local terms energy: -164.212858 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -577.506254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638235 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.001 local terms energy: -151.296041 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -573.818723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158716 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.006 local terms energy: -158.062418 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.002 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: 51 Temperature: 1.150000 Total energy: -574.096108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.096108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343309 (E_RNA) where: Base-Base interactions energy: -421.332 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.001 local terms energy: -153.010706 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -486.468290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.468290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174238 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.285 local terms energy: -141.818194 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 15.706 (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: 51 Temperature: 1.250000 Total energy: -444.736221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.736221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748877 (E_RNA) where: Base-Base interactions energy: -337.051 where: short stacking energy: -127.271 Base-Backbone interact. energy: 2.504 local terms energy: -122.201352 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -409.195188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.195188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.835902 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -122.250 Base-Backbone interact. energy: 3.040 local terms energy: -116.994526 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -386.132223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.081815 (E_RNA) where: Base-Base interactions energy: -289.356 where: short stacking energy: -104.044 Base-Backbone interact. energy: 0.381 local terms energy: -103.106982 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -23.888 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -599.915463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025035 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.002 local terms energy: -161.032620 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.461673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870342 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.000 local terms energy: -163.880164 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.251 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -574.875507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.875507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065493 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.001 local terms energy: -146.256833 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -586.580171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.614342 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.265993 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -575.825116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077226 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.002 local terms energy: -162.316770 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -558.342938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.342938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108609 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.003 local terms energy: -150.609220 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -451.684182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.684182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.301792 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -126.912 Base-Backbone interact. energy: -1.322 local terms energy: -142.660372 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 13.618 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -471.581909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.581909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192016 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.146 local terms energy: -129.269155 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 19.610 (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: 52 Temperature: 1.300000 Total energy: -388.370874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873788 (E_RNA) where: Base-Base interactions energy: -291.761 where: short stacking energy: -106.034 Base-Backbone interact. energy: 0.519 local terms energy: -107.631711 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 10.503 (S_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: 52 Temperature: 1.350000 Total energy: -374.170324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.170324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.266876 (E_RNA) where: Base-Base interactions energy: -282.646 where: short stacking energy: -101.460 Base-Backbone interact. energy: 3.264 local terms energy: -108.885014 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 14.097 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -599.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602762 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.000 local terms energy: -160.458163 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -597.281623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317323 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.001 local terms energy: -158.181850 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.182 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -579.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920476 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -161.976 Base-Backbone interact. energy: 1.463 local terms energy: -153.672174 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.637 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -588.038745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158797 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.005 local terms energy: -152.445710 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -569.905281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403471 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.001 local terms energy: -149.197091 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -562.317733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512228 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.001 local terms energy: -141.815072 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.485 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -450.982686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.982686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591360 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.566 local terms energy: -128.418030 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 8.609 (S_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: -465.361130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.361130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962567 (E_RNA) where: Base-Base interactions energy: -360.781 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.252 local terms energy: -122.929398 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 18.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -374.457738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.457738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.466540 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.787 local terms energy: -117.542237 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 17.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -376.759335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.759335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445451 (E_RNA) where: Base-Base interactions energy: -291.810 where: short stacking energy: -106.487 Base-Backbone interact. energy: 8.148 local terms energy: -103.783702 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.271826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392910 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -164.958211 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -606.122625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388700 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.002 local terms energy: -172.282749 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -593.700984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076078 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.004 local terms energy: -169.990996 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -52.105 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -568.994946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519681 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.009 local terms energy: -152.367848 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.541 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: 54 Temperature: 1.100000 Total energy: -579.965400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288475 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.008 local terms energy: -151.516691 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -566.020288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351194 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.005 local terms energy: -150.627930 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.603 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -479.171572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.184593 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.855 local terms energy: -134.024814 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 17.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -451.174512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.174512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.557775 (E_RNA) where: Base-Base interactions energy: -348.202 where: short stacking energy: -135.401 Base-Backbone interact. energy: 1.121 local terms energy: -113.476644 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -381.700385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.584227 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.467 local terms energy: -110.504097 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -377.071252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337356 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -95.869 Base-Backbone interact. energy: 0.449 local terms energy: -128.050720 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 15.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.337346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542012 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.123 local terms energy: -163.097084 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -593.900084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196361 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.004 local terms energy: -170.478964 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -51.946 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -580.800126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942707 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.000 local terms energy: -157.648102 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -592.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848924 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.876213 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -572.007856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140255 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.042 local terms energy: -152.251159 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -568.273244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528892 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.022 local terms energy: -147.179212 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.854 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -487.056721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.056721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548691 (E_RNA) where: Base-Base interactions energy: -354.832 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.001 local terms energy: -146.716543 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 14.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -402.281492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.281492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.716651 (E_RNA) where: Base-Base interactions energy: -296.806 where: short stacking energy: -113.364 Base-Backbone interact. energy: 0.213 local terms energy: -116.124003 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -438.073135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.073135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.083536 (E_RNA) where: Base-Base interactions energy: -319.845 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.396 local terms energy: -130.843077 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 13.010 (S_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: 55 Temperature: 1.350000 Total energy: -368.185182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.185182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.177922 (E_RNA) where: Base-Base interactions energy: -262.989 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.302 local terms energy: -119.887224 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 14.993 (S_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: 56 Temperature: 0.900000 Total energy: -602.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153416 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.001 local terms energy: -166.457683 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.375 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -596.993409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.993409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303948 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.261 local terms energy: -163.250344 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.179 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -585.290041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448658 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -158.492 Base-Backbone interact. energy: 0.123 local terms energy: -162.834958 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -580.019245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127399 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.351598 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.746 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -576.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229694 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.158 local terms energy: -160.347788 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.722 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -570.126476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424143 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.319793 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.687 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -502.038849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005910 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -143.953 Base-Backbone interact. energy: 0.583 local terms energy: -138.249295 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 17.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -399.701097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.701097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.059112 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -108.930 Base-Backbone interact. energy: 0.733 local terms energy: -123.319151 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 11.358 (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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -429.353677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.353677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869888 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.285 local terms energy: -120.354849 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -351.758664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.758664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.322273 (E_RNA) where: Base-Base interactions energy: -253.166 where: short stacking energy: -95.728 Base-Backbone interact. energy: 4.001 local terms energy: -114.156764 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 11.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -608.146117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396444 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.003 local terms energy: -174.176013 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -52.072 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: 57 Temperature: 0.950000 Total energy: -593.732992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035442 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.280 local terms energy: -165.798495 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -591.895242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347399 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.124 local terms energy: -167.622541 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.308 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -580.412186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997954 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.006 local terms energy: -166.047130 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.412 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -578.706455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227010 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.006 local terms energy: -164.284457 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -577.309184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729579 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.002 local terms energy: -153.479830 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -490.937430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.937430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.673020 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.001 local terms energy: -148.088134 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -428.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.198493 (E_RNA) where: Base-Base interactions energy: -319.750 where: short stacking energy: -124.870 Base-Backbone interact. energy: 0.149 local terms energy: -117.598250 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -374.436850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.436850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.372052 (E_RNA) where: Base-Base interactions energy: -277.609 where: short stacking energy: -108.648 Base-Backbone interact. energy: 0.554 local terms energy: -106.316993 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -360.631981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.631981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.892496 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -98.909 Base-Backbone interact. energy: -1.306 local terms energy: -103.479251 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.154435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242193 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.004 local terms energy: -157.017373 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -605.423819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649041 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -166.664118 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.292660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388204 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.003 local terms energy: -147.075639 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -571.934241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.934241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152726 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.001 local terms energy: -150.655781 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -579.366567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440844 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.575 local terms energy: -159.591714 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -569.741495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475722 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.010 local terms energy: -156.524023 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.569985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.945179 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.002 local terms energy: -133.462375 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -425.286893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.286893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.746947 (E_RNA) where: Base-Base interactions energy: -302.971 where: short stacking energy: -113.780 Base-Backbone interact. energy: -1.072 local terms energy: -132.704196 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 11.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -383.461124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.147958 (E_RNA) where: Base-Base interactions energy: -288.120 where: short stacking energy: -119.808 Base-Backbone interact. energy: 5.577 local terms energy: -117.604794 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 16.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -373.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.896824 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.346 local terms energy: -110.889473 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 10.331 (S_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: -598.456925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.456925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688113 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -166.580 Base-Backbone interact. energy: 0.395 local terms energy: -161.949892 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -593.963847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054870 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -154.479846 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -582.006460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181211 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -159.726 Base-Backbone interact. energy: 0.482 local terms energy: -155.608156 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -580.368561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.687045 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.000 local terms energy: -162.840360 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -576.042373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216977 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.044 local terms energy: -148.969484 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -571.104796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273770 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.001 local terms energy: -148.744843 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -518.118261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.118261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.325614 (E_RNA) where: Base-Base interactions energy: -382.516 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.002 local terms energy: -148.807562 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 13.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -430.482814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.482814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.109068 (E_RNA) where: Base-Base interactions energy: -313.324 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.040 local terms energy: -126.744482 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -375.772224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.772224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.286990 (E_RNA) where: Base-Base interactions energy: -271.260 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.229 local terms energy: -119.797728 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 15.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -379.050682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.050682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.229766 (E_RNA) where: Base-Base interactions energy: -280.455 where: short stacking energy: -109.103 Base-Backbone interact. energy: -1.287 local terms energy: -107.487772 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.501552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.501552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.053304 (E_RNA) where: Base-Base interactions energy: -439.391 where: short stacking energy: -176.759 Base-Backbone interact. energy: -0.001 local terms energy: -166.661331 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.710 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: 60 Temperature: 0.950000 Total energy: -592.211667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.211667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319793 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.006 local terms energy: -160.073202 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -52.710 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156356 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.000 local terms energy: -164.326413 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.578 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -575.022264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686590 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.002 local terms energy: -154.653192 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -576.501819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833349 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.413 local terms energy: -150.326301 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.829 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -561.631561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000953 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -139.309724 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -498.871656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.871656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.306876 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.006 local terms energy: -144.440215 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -433.432703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.432703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.519166 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.014 local terms energy: -110.528840 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -409.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.611194 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.815 local terms energy: -106.886898 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -348.862376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.862376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692477 (E_RNA) where: Base-Base interactions energy: -270.356 where: short stacking energy: -91.061 Base-Backbone interact. energy: -0.174 local terms energy: -91.231604 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.910997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068525 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.000 local terms energy: -160.165441 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -591.052991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368311 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.006 local terms energy: -159.855047 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -592.141349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265381 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.002 local terms energy: -157.901544 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -579.123133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586365 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.041 local terms energy: -158.085497 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -576.457974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717249 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.122 local terms energy: -153.366063 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -568.391431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709138 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.007 local terms energy: -158.253507 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -492.031655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134041 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.047 local terms energy: -132.158534 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -424.362942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.362942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.455275 (E_RNA) where: Base-Base interactions energy: -297.385 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.034 local terms energy: -134.315253 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -402.503504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.503504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525320 (E_RNA) where: Base-Base interactions energy: -291.287 where: short stacking energy: -96.673 Base-Backbone interact. energy: -0.046 local terms energy: -117.192833 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -401.570935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.570935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.120798 (E_RNA) where: Base-Base interactions energy: -285.784 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.083 local terms energy: -122.254177 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.807576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867989 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.006 local terms energy: -160.233987 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -605.061480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886021 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.001 local terms energy: -165.455712 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.994 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -587.455399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644428 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.000 local terms energy: -159.796230 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -585.476276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.476276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772821 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.000 local terms energy: -154.276534 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.736 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -570.679623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.954448 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.578081 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -573.626525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182450 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.001 local terms energy: -158.353356 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -488.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.846305 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.178 local terms energy: -137.025656 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -423.017965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.017965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.088151 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -110.004 Base-Backbone interact. energy: 0.998 local terms energy: -119.848840 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 5.070 (S_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: 62 Temperature: 1.300000 Total energy: -402.101375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.101375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797928 (E_RNA) where: Base-Base interactions energy: -297.658 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.697 local terms energy: -107.442175 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -391.973125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.308813 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -105.619 Base-Backbone interact. energy: 1.891 local terms energy: -100.832834 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 7.336 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -591.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015678 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.042 local terms energy: -155.928193 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -582.071528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.277900 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.123 local terms energy: -149.432016 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -591.220432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431709 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.000 local terms energy: -156.447982 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -575.351123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900605 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.000 local terms energy: -150.375212 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.989 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -576.831093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104409 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.002 local terms energy: -153.639978 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -570.457833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775658 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.001 local terms energy: -150.963928 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -489.826822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.826822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.046285 (E_RNA) where: Base-Base interactions energy: -371.947 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.017 local terms energy: -131.082899 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -414.615110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.420846 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.144 local terms energy: -119.869935 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -422.591872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.737038 (E_RNA) where: Base-Base interactions energy: -314.915 where: short stacking energy: -122.738 Base-Backbone interact. energy: 1.564 local terms energy: -118.386457 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -391.660660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.660660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576847 (E_RNA) where: Base-Base interactions energy: -271.231 where: short stacking energy: -90.417 Base-Backbone interact. energy: 1.354 local terms energy: -128.700272 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -600.377220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472675 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.002 local terms energy: -156.255957 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -586.933403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296727 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.010 local terms energy: -155.950567 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -598.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674773 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.042 local terms energy: -167.466854 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -587.243204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502331 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.000 local terms energy: -162.533316 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -580.813142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901278 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.000 local terms energy: -149.917435 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -573.130258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350381 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -155.377 Base-Backbone interact. energy: 0.113 local terms energy: -157.390908 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -520.215524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991586 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.014 local terms energy: -151.309521 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 13.776 (S_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: 64 Temperature: 1.250000 Total energy: -432.911525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.911525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.780789 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -109.045 Base-Backbone interact. energy: 0.023 local terms energy: -113.313564 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -413.267177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.267177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.150487 (E_RNA) where: Base-Base interactions energy: -301.563 where: short stacking energy: -118.100 Base-Backbone interact. energy: 0.633 local terms energy: -121.785632 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -362.773647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.773647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894477 (E_RNA) where: Base-Base interactions energy: -286.325 where: short stacking energy: -106.582 Base-Backbone interact. energy: 8.780 local terms energy: -95.348722 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -590.295728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379669 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.002 local terms energy: -153.948810 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -47.122 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: 65 Temperature: 0.950000 Total energy: -593.684351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955382 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.043 local terms energy: -164.768052 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -591.756207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989290 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.000 local terms energy: -167.894003 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -583.254733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525692 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.888196 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -49.134 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -583.067016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248394 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.002 local terms energy: -170.663704 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -586.812007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187031 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.001 local terms energy: -164.804560 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -526.036848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.036848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344273 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.014 local terms energy: -137.755352 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 13.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -406.930534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.930534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.354437 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -111.955 Base-Backbone interact. energy: 0.897 local terms energy: -110.396299 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 8.424 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -480.330883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561184 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -128.188 Base-Backbone interact. energy: 0.521 local terms energy: -130.254710 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 5.230 (S_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: 65 Temperature: 1.350000 Total energy: -354.291489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.291489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.955222 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.690 local terms energy: -105.471190 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 7.664 (S_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: 66 Temperature: 0.900000 Total energy: -599.817349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416968 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.003 local terms energy: -166.897019 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.455 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -588.482067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806970 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.002 local terms energy: -154.015137 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.553 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -595.226375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455784 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.001 local terms energy: -157.789095 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -574.930615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000027 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.043 local terms energy: -150.183850 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -50.221 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -588.502226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562080 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.001 local terms energy: -161.991026 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -570.111802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772848 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.007 local terms energy: -155.807115 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.759 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -508.662822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250407 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.135 local terms energy: -144.745967 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 13.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -414.999465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.020106 (E_RNA) where: Base-Base interactions energy: -306.683 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.361 local terms energy: -114.975379 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 7.021 (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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -486.701346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.701346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264076 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.600 local terms energy: -123.035575 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -39.030 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: 66 Temperature: 1.350000 Total energy: -346.154687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.154687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118063 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -96.668 Base-Backbone interact. energy: 10.947 local terms energy: -95.024605 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 4.963 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -601.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273870 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.003 local terms energy: -168.179987 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.449 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -589.635416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828112 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.003 local terms energy: -159.445737 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.343 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -584.296483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343558 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.293 local terms energy: -156.895637 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -588.913687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.913687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153629 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.006 local terms energy: -166.029315 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -585.147487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274993 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.001 local terms energy: -160.124865 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -571.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466029 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.004 local terms energy: -153.822621 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -506.027854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.027854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616401 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.023 local terms energy: -127.498573 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 12.589 (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: 67 Temperature: 1.250000 Total energy: -491.517256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.517256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.064986 (E_RNA) where: Base-Base interactions energy: -370.320 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.734 local terms energy: -125.010954 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -406.904728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.904728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.552667 (E_RNA) where: Base-Base interactions energy: -300.832 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.319 local terms energy: -111.401750 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 5.648 (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: 67 Temperature: 1.350000 Total energy: -324.000419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.000419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.369970 (E_RNA) where: Base-Base interactions energy: -225.702 where: short stacking energy: -78.923 Base-Backbone interact. energy: -0.294 local terms energy: -106.373742 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -603.880644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016921 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.002 local terms energy: -168.189778 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.539712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596143 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.001 local terms energy: -159.398639 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.428 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -596.411385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682707 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.002 local terms energy: -166.637201 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -582.953048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.219505 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.242 local terms energy: -167.738542 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -580.414865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031517 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.042 local terms energy: -165.964403 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -52.542 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -552.804778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031148 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.078 local terms energy: -133.869263 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.153 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: 68 Temperature: 1.200000 Total energy: -505.016995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.016995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.327642 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.408 local terms energy: -145.224830 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -490.379199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.379199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177916 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -144.986 Base-Backbone interact. energy: 0.616 local terms energy: -122.103490 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -399.306950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.306950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.561211 (E_RNA) where: Base-Base interactions energy: -291.863 where: short stacking energy: -98.618 Base-Backbone interact. energy: -0.957 local terms energy: -110.741640 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -379.922646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362146 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -103.260 Base-Backbone interact. energy: 2.493 local terms energy: -121.984189 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842005 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.052 local terms energy: -168.438026 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -604.246428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706461 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.000 local terms energy: -169.301208 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.434 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.224526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677537 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.002 local terms energy: -163.296562 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.508 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.007360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369027 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.004 local terms energy: -162.079193 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -574.642301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.642301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987882 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.009 local terms energy: -154.149556 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.329 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -561.301290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205011 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.002 local terms energy: -146.786892 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.187 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -503.060136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.060136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842314 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.138 local terms energy: -132.660790 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 13.782 (S_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: 69 Temperature: 1.250000 Total energy: -472.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728030 (E_RNA) where: Base-Base interactions energy: -357.552 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.204 local terms energy: -115.972402 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -37.623 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -401.019480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.019480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.015566 (E_RNA) where: Base-Base interactions energy: -294.580 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.148 local terms energy: -112.287198 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -387.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.620321 (E_RNA) where: Base-Base interactions energy: -284.626 where: short stacking energy: -107.624 Base-Backbone interact. energy: -0.018 local terms energy: -110.976253 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 7.898 (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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.444421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.805029 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.003 local terms energy: -170.325035 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -53.642 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169377 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.163 local terms energy: -160.873938 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -584.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874947 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -163.311645 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.953399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347610 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.009 local terms energy: -155.678934 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -576.605190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636189 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.002 local terms energy: -156.013568 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -576.456159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710520 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -157.118 Base-Backbone interact. energy: 0.079 local terms energy: -152.972848 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -484.237552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.237552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.077777 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -126.547 Base-Backbone interact. energy: 0.079 local terms energy: -133.456386 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -502.363081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795938 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.005 local terms energy: -149.695461 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -387.878348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.878348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.771426 (E_RNA) where: Base-Base interactions energy: -288.796 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.019 local terms energy: -107.956127 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -401.426948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.426948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.718849 (E_RNA) where: Base-Base interactions energy: -275.534 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.021 local terms energy: -132.163908 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -34.154 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -613.808526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.808526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.944839 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.005 local terms energy: -172.672883 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -51.407 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.576817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967793 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -166.064343 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.845 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -577.905636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177691 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.596 local terms energy: -160.942359 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -586.675898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707498 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.240 local terms energy: -154.162683 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.370 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -575.069885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337033 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.001 local terms energy: -153.170258 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -573.140862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523522 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.003 local terms energy: -155.770832 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.906 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -483.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700454 (E_RNA) where: Base-Base interactions energy: -344.125 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.066 local terms energy: -143.508742 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -500.923265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.923265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.342801 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.163 local terms energy: -132.237423 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 13.420 (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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -388.688882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.232861 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.074 local terms energy: -127.747454 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -376.081298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.081298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.202580 (E_RNA) where: Base-Base interactions energy: -297.469 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.079 local terms energy: -84.653956 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 6.121 (S_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: 72 Temperature: 0.900000 Total energy: -608.778340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841007 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.012 local terms energy: -171.919273 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.476 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -600.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898541 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -165.350887 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -586.711815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868771 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.002 local terms energy: -156.453247 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -592.105226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.105226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321547 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.947604 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -567.386221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034433 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.000 local terms energy: -157.358498 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -569.140651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438416 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.576 local terms energy: -143.376333 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -491.104805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348429 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -143.796 Base-Backbone interact. energy: 1.693 local terms energy: -135.419194 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -494.093553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.093553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.438530 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.215 local terms energy: -138.654456 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 15.345 (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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -447.611791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.611791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.050871 (E_RNA) where: Base-Base interactions energy: -336.233 where: short stacking energy: -112.468 Base-Backbone interact. energy: 2.212 local terms energy: -118.029922 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 4.439 (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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -368.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152297 (E_RNA) where: Base-Base interactions energy: -283.213 where: short stacking energy: -111.218 Base-Backbone interact. energy: 4.293 local terms energy: -107.675831 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 17.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -607.603488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739161 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.001 local terms energy: -164.424122 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -592.520760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607712 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.044 local terms energy: -162.384846 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.846 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: 73 Temperature: 1.000000 Total energy: -592.377803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492732 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.000 local terms energy: -161.724970 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.414688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699142 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.003 local terms energy: -152.135082 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -574.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968161 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.002 local terms energy: -150.556918 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -50.956 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -569.771221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872967 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.004 local terms energy: -152.587885 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.789 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -483.567763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.567763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.619865 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -141.049 Base-Backbone interact. energy: 0.607 local terms energy: -134.191777 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 2.052 (S_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: 73 Temperature: 1.250000 Total energy: -501.241147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.241147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103560 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -136.595 Base-Backbone interact. energy: 0.377 local terms energy: -147.533336 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 13.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -432.664511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.664511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.600358 (E_RNA) where: Base-Base interactions energy: -321.828 where: short stacking energy: -122.945 Base-Backbone interact. energy: 0.235 local terms energy: -115.006899 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -374.928803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.928803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.434694 (E_RNA) where: Base-Base interactions energy: -270.157 where: short stacking energy: -101.168 Base-Backbone interact. energy: 0.040 local terms energy: -114.317708 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 9.506 (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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -599.593569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819362 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.041 local terms energy: -164.788258 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.425 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.001900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429112 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.000 local terms energy: -165.969090 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -586.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927790 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.305426 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.715 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -585.980084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201140 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -152.894067 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -582.509130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.509130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542015 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.002 local terms energy: -150.852455 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -49.410 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -574.701553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988296 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.001 local terms energy: -149.171811 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.604 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: 74 Temperature: 1.200000 Total energy: -505.371186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.371186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895712 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.023 local terms energy: -133.026922 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 10.525 (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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -484.235835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.235835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.091928 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -138.698 Base-Backbone interact. energy: 0.687 local terms energy: -130.008588 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -404.363662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.363662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.303596 (E_RNA) where: Base-Base interactions energy: -296.380 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.671 local terms energy: -115.252084 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 7.940 (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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -427.347398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.347398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.795775 (E_RNA) where: Base-Base interactions energy: -321.159 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.251 local terms energy: -110.386019 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -604.758485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858721 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.003 local terms energy: -174.283493 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -587.343509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702106 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.000 local terms energy: -155.099777 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.020 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -594.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112524 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.002 local terms energy: -169.292026 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.695 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -585.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900616 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.042 local terms energy: -158.126073 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -577.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844784 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.002 local terms energy: -152.754175 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.963 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -524.713131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.713131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737792 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.440 local terms energy: -141.916660 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -562.214669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.420140 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.001 local terms energy: -144.720491 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.887 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -502.820168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746097 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.259 local terms energy: -128.732165 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -400.243148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.532864 (E_RNA) where: Base-Base interactions energy: -293.780 where: short stacking energy: -95.140 Base-Backbone interact. energy: -1.546 local terms energy: -111.206652 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 6.290 (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: 75 Temperature: 1.350000 Total energy: -401.927453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.927453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.380458 (E_RNA) where: Base-Base interactions energy: -300.812 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.218 local terms energy: -112.350271 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.867245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.698311 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.011 local terms energy: -165.634315 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -600.395178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503803 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.287 local terms energy: -166.235708 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -594.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370952 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.001 local terms energy: -168.721150 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.078386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276159 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.567658 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.903386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058438 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.001 local terms energy: -147.072488 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.645 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -525.552473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190776 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.021 local terms energy: -145.608610 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -554.020888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256022 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.004 local terms energy: -134.737790 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -471.825059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.825059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889725 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.158 local terms energy: -130.493790 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 5.065 (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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -389.985692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.985692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.284962 (E_RNA) where: Base-Base interactions energy: -281.628 where: short stacking energy: -99.578 Base-Backbone interact. energy: -1.042 local terms energy: -112.615299 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -408.846395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.846395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.558077 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.389 local terms energy: -120.066475 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -27.235 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.313317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411920 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.002 local terms energy: -161.695223 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.343637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759393 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.041 local terms energy: -158.511835 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -588.013794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305939 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -156.051861 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -586.773138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019699 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.878872 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -573.383861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730249 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.005 local terms energy: -151.209051 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -51.939 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -556.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560929 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.001 local terms energy: -152.236821 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.002 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -518.361906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498667 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.144 local terms energy: -140.484828 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 10.137 (S_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: 77 Temperature: 1.250000 Total energy: -483.153480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.153480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034766 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.445 local terms energy: -133.780890 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -385.999440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.999440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120349 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.284 local terms energy: -110.356281 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -400.333574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.333574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.277877 (E_RNA) where: Base-Base interactions energy: -296.323 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.203 local terms energy: -112.751558 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 8.944 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -604.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312516 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.126 local terms energy: -161.401413 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423063 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.003 local terms energy: -169.140349 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.957345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767912 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.002 local terms energy: -166.167460 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -576.816533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.816533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145145 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.000 local terms energy: -167.379215 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -565.819870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.011692 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.003 local terms energy: -143.302993 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -570.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658026 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.007 local terms energy: -147.696630 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -522.916132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.916132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788933 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.125 local terms energy: -148.105613 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 9.873 (S_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: 78 Temperature: 1.250000 Total energy: -489.945702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.945702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469184 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -128.171 Base-Backbone interact. energy: 1.483 local terms energy: -137.180893 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.974 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -400.666701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.666701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.284018 (E_RNA) where: Base-Base interactions energy: -302.600 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.452 local terms energy: -106.232067 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -32.617 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -371.329797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.953222 (E_RNA) where: Base-Base interactions energy: -265.956 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.791 local terms energy: -115.205782 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -26.229 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -609.860307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076746 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.000 local terms energy: -172.002503 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -53.133 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.002354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028841 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.409059 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -591.453193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673169 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.001 local terms energy: -170.755728 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.119318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172012 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.007 local terms energy: -156.657067 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -555.014246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233761 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.002 local terms energy: -141.465103 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -573.495299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739387 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.012 local terms energy: -149.367128 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -515.061706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.061706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.911921 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.012 local terms energy: -134.995178 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 9.850 (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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -484.123346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.123346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.790136 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.383 local terms energy: -127.688839 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -428.788797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.788797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.583594 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -115.071 Base-Backbone interact. energy: 2.282 local terms energy: -118.568254 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -402.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.372375 (E_RNA) where: Base-Base interactions energy: -297.369 where: short stacking energy: -106.423 Base-Backbone interact. energy: 1.117 local terms energy: -112.121004 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.016830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.016830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176526 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.903918 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -601.055310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170160 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.000 local terms energy: -166.852302 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -587.870163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143697 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.295 local terms energy: -160.663779 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -593.874298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071681 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.000 local terms energy: -167.257677 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -576.763908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110088 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.002 local terms energy: -152.666910 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.571 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -558.423843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578157 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.005 local terms energy: -131.144209 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -45.439 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -498.717588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.717588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.094793 (E_RNA) where: Base-Base interactions energy: -356.362 where: short stacking energy: -138.630 Base-Backbone interact. energy: -1.014 local terms energy: -143.718692 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -493.497578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.497578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.616249 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.017 local terms energy: -138.288246 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -417.997689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.997689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.950253 (E_RNA) where: Base-Base interactions energy: -314.802 where: short stacking energy: -112.398 Base-Backbone interact. energy: 0.924 local terms energy: -107.072606 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -390.485095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.485095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.135205 (E_RNA) where: Base-Base interactions energy: -277.039 where: short stacking energy: -97.978 Base-Backbone interact. energy: 1.056 local terms energy: -119.152881 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 4.650 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.493488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.650130 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.000 local terms energy: -169.102792 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -586.961452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160366 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -159.218 Base-Backbone interact. energy: 0.809 local terms energy: -160.201410 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.215586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750494 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.241512 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -581.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111782 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.218 local terms energy: -158.407942 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -566.679721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891951 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.004 local terms energy: -144.260266 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -507.366440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.366440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997465 (E_RNA) where: Base-Base interactions energy: -375.129 where: short stacking energy: -141.120 Base-Backbone interact. energy: 2.477 local terms energy: -140.345028 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -549.117868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316195 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.005 local terms energy: -137.824297 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -491.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235487 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.020 local terms energy: -139.845021 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 16.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -408.539767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.374053 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.517 local terms energy: -119.087028 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -405.062899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.062899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.843551 (E_RNA) where: Base-Base interactions energy: -311.626 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.598 local terms energy: -100.619741 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 7.781 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -607.934879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.934879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335866 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.011 local terms energy: -171.909667 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.665 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -598.513369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598109 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.044 local terms energy: -164.387134 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -592.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232643 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.166 local terms energy: -165.910630 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -584.416197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839005 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.005 local terms energy: -161.301650 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.323 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -566.314659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541112 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.005 local terms energy: -146.087816 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -490.776965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.776965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345368 (E_RNA) where: Base-Base interactions energy: -360.379 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.547 local terms energy: -133.419909 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 3.568 (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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -559.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470733 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.007 local terms energy: -145.929191 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -486.039617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.039617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500279 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.222 local terms energy: -143.710783 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 20.461 (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: 82 Temperature: 1.300000 Total energy: -381.491527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.491527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.631224 (E_RNA) where: Base-Base interactions energy: -287.869 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.808 local terms energy: -100.954342 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -392.576617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.536190 (E_RNA) where: Base-Base interactions energy: -290.601 where: short stacking energy: -100.804 Base-Backbone interact. energy: 1.865 local terms energy: -111.800974 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 7.960 (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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -603.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782610 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.000 local terms energy: -165.861035 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.172 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -596.911644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017088 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.243 local terms energy: -164.419354 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -581.314307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668129 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.003 local terms energy: -166.083155 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -581.432752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591656 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.003 local terms energy: -158.649313 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -562.477510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604086 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.163 local terms energy: -153.507793 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -541.699928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.047411 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.017 local terms energy: -144.908265 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.688 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -493.233091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907521 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.089 local terms energy: -131.220602 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -34.490 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -481.261399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.261399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.392333 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -134.779 Base-Backbone interact. energy: 0.637 local terms energy: -137.854362 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 18.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -419.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599425 (E_RNA) where: Base-Base interactions energy: -311.002 where: short stacking energy: -111.569 Base-Backbone interact. energy: 3.405 local terms energy: -118.002358 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -385.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.744195 (E_RNA) where: Base-Base interactions energy: -302.862 where: short stacking energy: -106.765 Base-Backbone interact. energy: 2.248 local terms energy: -92.130633 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.690591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836999 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.006 local terms energy: -166.605014 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.408 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -589.140037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365027 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.002 local terms energy: -161.660482 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -589.033238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303830 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -163.689484 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672882 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -157.736 Base-Backbone interact. energy: 1.082 local terms energy: -163.837504 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.838 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -568.619112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820423 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.006 local terms energy: -157.707048 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -547.447808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.462205 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.633 local terms energy: -127.194494 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -44.674 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -489.917439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954064 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -137.471 Base-Backbone interact. energy: 0.308 local terms energy: -132.028102 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 13.037 (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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -491.057495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.057495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136238 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -131.915 Base-Backbone interact. energy: 0.281 local terms energy: -127.421632 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.175 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -413.487027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.487027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.188971 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -114.924 Base-Backbone interact. energy: 3.089 local terms energy: -111.940324 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 7.702 (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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -418.219061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.219061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.194253 (E_RNA) where: Base-Base interactions energy: -295.527 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.768 local terms energy: -130.900193 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 8.975 (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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441922 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.000 local terms energy: -165.068228 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -591.592930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792474 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.003 local terms energy: -167.788089 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -51.540 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -598.255657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.255657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371441 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.002 local terms energy: -165.828852 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.345 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: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -579.438763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603211 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.001 local terms energy: -168.438037 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -568.187653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451270 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.007 local terms energy: -151.462202 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.859 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -563.128696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.306075 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.012 local terms energy: -150.597599 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.393 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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -498.121797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.121797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.529374 (E_RNA) where: Base-Base interactions energy: -360.217 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.291 local terms energy: -152.020708 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 14.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -411.944944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.944944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.636079 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.162 local terms energy: -114.001368 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -477.872492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.872492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.377590 (E_RNA) where: Base-Base interactions energy: -352.133 where: short stacking energy: -129.653 Base-Backbone interact. energy: 1.609 local terms energy: -129.853816 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -381.788891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.788891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149068 (E_RNA) where: Base-Base interactions energy: -284.292 where: short stacking energy: -99.258 Base-Backbone interact. energy: 4.177 local terms energy: -110.034233 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 8.360 (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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -603.196042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.196042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470981 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.003 local terms energy: -168.914448 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -592.058408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360130 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.000 local terms energy: -167.714275 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -590.427833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.427833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494574 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.767546 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -588.864183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272105 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.280 local terms energy: -165.217550 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -584.425208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004423 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.008 local terms energy: -159.702984 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -563.636369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058085 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.009 local terms energy: -149.689472 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -50.066 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -482.870959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.870959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535049 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.054 local terms energy: -135.238238 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 16.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -431.623002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.623002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.961217 (E_RNA) where: Base-Base interactions energy: -326.812 where: short stacking energy: -117.868 Base-Backbone interact. energy: 1.227 local terms energy: -110.376089 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -481.840964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.840964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.628438 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.204 local terms energy: -134.175260 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 2.787 (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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -395.977033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.977033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458935 (E_RNA) where: Base-Base interactions energy: -289.779 where: short stacking energy: -94.900 Base-Backbone interact. energy: 0.539 local terms energy: -109.218833 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 2.482 (S_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: 87 Temperature: 0.900000 Total energy: -600.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329591 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.004 local terms energy: -161.842142 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -599.097311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284185 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -160.326335 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.320 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -588.536286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942670 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.042 local terms energy: -161.269528 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.213 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -581.484263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625050 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.170 local terms energy: -155.587428 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -582.341751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798303 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.167 local terms energy: -162.751230 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -568.541012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848076 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.001 local terms energy: -155.790334 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.721 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: 87 Temperature: 1.200000 Total energy: -489.993151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.993151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271832 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -147.336 Base-Backbone interact. energy: 0.483 local terms energy: -141.260746 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 17.279 (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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -499.947123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.947123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.466933 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.167 local terms energy: -130.914375 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.051 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -432.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121998 (E_RNA) where: Base-Base interactions energy: -316.123 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.612 local terms energy: -120.386868 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -393.617823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.660673 (E_RNA) where: Base-Base interactions energy: -298.871 where: short stacking energy: -100.944 Base-Backbone interact. energy: 3.428 local terms energy: -104.217239 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -600.761318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141112 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.008 local terms energy: -162.866292 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.785 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.439458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715226 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.000 local terms energy: -163.894653 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -585.303416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588191 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -159.946 Base-Backbone interact. energy: 0.471 local terms energy: -164.213171 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -586.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642115 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.000 local terms energy: -157.287087 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158993 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.003 local terms energy: -157.414631 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -578.338214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.888370 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.001 local terms energy: -159.333736 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -501.319058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370852 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -134.942 Base-Backbone interact. energy: -0.237 local terms energy: -128.754835 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -478.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.989120 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.001 local terms energy: -140.056657 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 16.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -422.290149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.290149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.418851 (E_RNA) where: Base-Base interactions energy: -307.512 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.453 local terms energy: -122.452976 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -412.770103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.770103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591039 (E_RNA) where: Base-Base interactions energy: -289.181 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.551 local terms energy: -126.858355 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.390442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.617046 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -165.220 Base-Backbone interact. energy: 1.270 local terms energy: -165.125744 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.472386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695847 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.002 local terms energy: -159.219513 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.221193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508990 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.521981 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -576.584004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726427 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.001 local terms energy: -156.034395 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.856166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412501 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.575 local terms energy: -151.594034 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -570.173187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850881 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.001 local terms energy: -147.289383 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -488.300042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.300042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.497854 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.637 local terms energy: -127.047762 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -483.878549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.878549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.136256 (E_RNA) where: Base-Base interactions energy: -352.810 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.001 local terms energy: -147.325348 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 16.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -420.739718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.739718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.674984 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -109.925 Base-Backbone interact. energy: -0.403 local terms energy: -122.052632 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -406.608383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.608383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.784004 (E_RNA) where: Base-Base interactions energy: -305.436 where: short stacking energy: -103.749 Base-Backbone interact. energy: 0.425 local terms energy: -105.773117 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -597.321707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465142 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.043 local terms energy: -164.207294 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -53.019 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: 90 Temperature: 0.950000 Total energy: -592.979590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.979590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147173 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -157.822911 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -590.587004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714686 (E_RNA) where: Base-Base interactions energy: -428.511 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.011 local terms energy: -162.193537 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.916 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -584.445359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700668 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.575 local terms energy: -149.371844 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -569.392958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.392958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840948 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -150.120337 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -567.064758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.724468 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.003 local terms energy: -152.722271 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -494.345506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.345506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.055172 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.041 local terms energy: -141.340021 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 16.710 (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: 90 Temperature: 1.250000 Total energy: -487.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.927407 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -131.072 Base-Backbone interact. energy: 0.681 local terms energy: -138.718797 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -422.767178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.767178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.231561 (E_RNA) where: Base-Base interactions energy: -304.274 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.574 local terms energy: -127.383360 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 9.464 (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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -398.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.594620 (E_RNA) where: Base-Base interactions energy: -281.669 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.503 local terms energy: -121.422677 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -605.901355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967117 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.001 local terms energy: -167.104799 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -596.300247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693359 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.006 local terms energy: -164.261783 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.683 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.441304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509267 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.000 local terms energy: -159.685995 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -577.261787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802052 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.126 local terms energy: -153.341400 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.965 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -574.939873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034713 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.168540 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -568.061685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206531 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -144.669318 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -484.722966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.722966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.133947 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.013 local terms energy: -137.181486 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -483.017665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.017665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.296749 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.143 local terms energy: -127.651718 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -427.993871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.993871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.055674 (E_RNA) where: Base-Base interactions energy: -303.925 where: short stacking energy: -113.481 Base-Backbone interact. energy: 0.811 local terms energy: -128.942122 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 4.062 (S_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: 91 Temperature: 1.350000 Total energy: -392.294066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.142821 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -101.143 Base-Backbone interact. energy: 1.261 local terms energy: -108.352946 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -605.142113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235973 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.005 local terms energy: -165.904084 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -599.255728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534621 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.119324 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.568 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.503652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.503652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936449 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.001 local terms energy: -159.750672 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.022 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -584.095654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157234 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.005 local terms energy: -159.015940 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -576.367069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597147 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -166.902 Base-Backbone interact. energy: 1.615 local terms energy: -154.829790 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -571.695735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089644 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.214 local terms energy: -137.846964 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -493.123452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981384 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.073 local terms energy: -140.911619 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 16.858 (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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -509.379933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024423 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -131.778 Base-Backbone interact. energy: 1.969 local terms energy: -138.898158 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -423.461243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.461243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.271362 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.130 local terms energy: -121.023040 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -392.424430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878689 (E_RNA) where: Base-Base interactions energy: -300.847 where: short stacking energy: -104.766 Base-Backbone interact. energy: 1.848 local terms energy: -96.879497 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.164402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.164402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423285 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.001 local terms energy: -167.449491 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -589.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271062 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.002 local terms energy: -154.105705 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.457 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: 93 Temperature: 1.000000 Total energy: -591.857723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165442 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.014 local terms energy: -157.357614 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.054 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -577.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185151 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.156 local terms energy: -154.112399 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.815 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: 93 Temperature: 1.100000 Total energy: -572.250234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515694 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -157.260 Base-Backbone interact. energy: 0.233 local terms energy: -149.302337 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -513.117754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083884 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.013 local terms energy: -141.942926 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -557.429230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896059 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.001 local terms energy: -135.764621 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -50.277 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -505.943018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.215170 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -125.164 Base-Backbone interact. energy: -1.407 local terms energy: -150.041551 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -429.348481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.348481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.935399 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -111.638 Base-Backbone interact. energy: 2.288 local terms energy: -109.409718 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -397.053527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.053527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.078447 (E_RNA) where: Base-Base interactions energy: -296.264 where: short stacking energy: -105.315 Base-Backbone interact. energy: 1.071 local terms energy: -108.885663 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -595.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565074 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -161.303040 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -591.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379391 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.002 local terms energy: -161.891564 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.107 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -583.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258728 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.330 local terms energy: -150.919305 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.994 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: 94 Temperature: 1.050000 Total energy: -580.395528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684906 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.304055 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -574.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154833 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.003 local terms energy: -154.249271 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.172 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -516.158602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.158602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164683 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.028 local terms energy: -151.982249 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 14.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -564.056234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.309582 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.079 local terms energy: -152.874931 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.306 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: 94 Temperature: 1.250000 Total energy: -505.158260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540693 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.502 local terms energy: -134.407764 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 2.382 (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: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -424.209610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.209610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.484186 (E_RNA) where: Base-Base interactions energy: -314.568 where: short stacking energy: -117.463 Base-Backbone interact. energy: 2.445 local terms energy: -119.361031 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 7.275 (S_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: 94 Temperature: 1.350000 Total energy: -391.448559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.448559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.457903 (E_RNA) where: Base-Base interactions energy: -289.547 where: short stacking energy: -101.395 Base-Backbone interact. energy: 0.549 local terms energy: -108.459604 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 6.009 (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: 95 Temperature: 0.900000 Total energy: -603.673069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844995 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.002 local terms energy: -157.293237 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -589.917491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226063 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.014 local terms energy: -160.247779 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -587.485366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571132 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.002 local terms energy: -163.955645 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -572.835871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006754 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.015 local terms energy: -149.734788 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.770623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997190 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -160.715 Base-Backbone interact. energy: 0.570 local terms energy: -149.025864 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -48.787 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -566.195023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419508 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.157 local terms energy: -151.864534 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -500.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.512304 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.003 local terms energy: -140.286187 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 14.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -497.751874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.221363 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -141.057 Base-Backbone interact. energy: 0.541 local terms energy: -124.009367 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -446.046955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.046955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.912447 (E_RNA) where: Base-Base interactions energy: -327.724 where: short stacking energy: -116.576 Base-Backbone interact. energy: 9.019 local terms energy: -133.207315 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -410.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.477544 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -116.275 Base-Backbone interact. energy: 10.202 local terms energy: -114.512410 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -604.098922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176478 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.297608 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -593.908201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928279 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.048 local terms energy: -163.367527 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.465 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305515 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.254 local terms energy: -160.762184 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -51.309 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -573.316461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439828 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.020 local terms energy: -147.481591 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -575.805704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101606 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.015 local terms energy: -163.053845 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.497 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: 96 Temperature: 1.150000 Total energy: -561.760869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154664 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.006 local terms energy: -152.627462 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -502.735397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.941221 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.856 local terms energy: -136.249117 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 16.206 (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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -503.453552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.096702 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.800 local terms energy: -134.688440 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -434.148723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.148723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.544404 (E_RNA) where: Base-Base interactions energy: -335.856 where: short stacking energy: -113.067 Base-Backbone interact. energy: 0.607 local terms energy: -106.295445 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -420.840287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.029440 (E_RNA) where: Base-Base interactions energy: -330.050 where: short stacking energy: -109.131 Base-Backbone interact. energy: 13.017 local terms energy: -109.996945 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -604.209239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354851 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.000 local terms energy: -162.112247 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.959 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.410775 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.001 local terms energy: -155.064153 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -588.615053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908885 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.017 local terms energy: -153.489209 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.210531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358205 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -148.396095 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -578.839583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.131746 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.297 local terms energy: -160.270178 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -516.582716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136474 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.025 local terms energy: -151.098860 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 16.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -548.798930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.535560 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.007 local terms energy: -145.516124 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -505.070152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.070152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160587 (E_RNA) where: Base-Base interactions energy: -376.971 where: short stacking energy: -135.861 Base-Backbone interact. energy: 0.422 local terms energy: -130.611816 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -418.249881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.249881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.096221 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -113.398 Base-Backbone interact. energy: 3.800 local terms energy: -101.248414 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -404.201675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.201675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.013773 (E_RNA) where: Base-Base interactions energy: -314.427 where: short stacking energy: -112.339 Base-Backbone interact. energy: 0.145 local terms energy: -101.731543 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 11.812 (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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -595.731664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843112 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.003 local terms energy: -156.075895 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.161 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: -592.688871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773351 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.002 local terms energy: -160.046194 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -589.339834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759572 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.212 local terms energy: -156.382933 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.691 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -581.694082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053355 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -157.514626 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -578.283022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579399 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.011 local terms energy: -153.002229 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -504.465956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.465956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.825601 (E_RNA) where: Base-Base interactions energy: -363.754 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.009 local terms energy: -157.063098 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 16.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -507.667380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770030 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.167 local terms energy: -131.766137 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -541.276401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.276401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.486428 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.001 local terms energy: -147.763449 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -424.215009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.215009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.578562 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -117.238 Base-Backbone interact. energy: 1.742 local terms energy: -115.815516 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -407.755523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.755523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.078156 (E_RNA) where: Base-Base interactions energy: -307.481 where: short stacking energy: -110.657 Base-Backbone interact. energy: 5.927 local terms energy: -111.524207 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.189568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329689 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -169.002447 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -596.736816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204162 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.002 local terms energy: -164.415325 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -594.226128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490783 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.001 local terms energy: -164.615499 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -579.668123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901462 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -165.036 Base-Backbone interact. energy: 0.322 local terms energy: -151.060780 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -572.157712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489357 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -146.342205 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.589 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: 99 Temperature: 1.150000 Total energy: -516.959073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553899 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -142.951 Base-Backbone interact. energy: 2.044 local terms energy: -138.947565 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.595 (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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -481.115640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.534540 (E_RNA) where: Base-Base interactions energy: -352.448 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.018 local terms energy: -138.068723 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 9.419 (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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -537.567202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.987922 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.001 local terms energy: -136.778813 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -419.223723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.223723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.569782 (E_RNA) where: Base-Base interactions energy: -304.620 where: short stacking energy: -109.359 Base-Backbone interact. energy: 5.257 local terms energy: -124.206425 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 4.346 (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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -400.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947520 (E_RNA) where: Base-Base interactions energy: -292.346 where: short stacking energy: -99.186 Base-Backbone interact. energy: 4.947 local terms energy: -117.548341 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 4.539 (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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -599.947802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428046 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.181 local terms energy: -165.623931 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.678 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937084 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.001 local terms energy: -169.427759 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -586.632768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859906 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.002 local terms energy: -162.509088 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -52.573 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: 100 Temperature: 1.050000 Total energy: -583.493261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544394 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.126 local terms energy: -157.803733 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -577.977910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373334 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.289 local terms energy: -149.086814 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.868 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -515.359663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104887 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -139.123 Base-Backbone interact. energy: 1.001 local terms energy: -134.051561 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.294 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -542.643773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013900 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.005 local terms energy: -131.238994 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -489.481164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.481164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.037167 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.125 local terms energy: -134.171461 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 10.556 (S_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: 100 Temperature: 1.300000 Total energy: -422.747016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.747016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.929447 (E_RNA) where: Base-Base interactions energy: -309.804 where: short stacking energy: -110.225 Base-Backbone interact. energy: 1.623 local terms energy: -117.748977 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -392.508424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.704350 (E_RNA) where: Base-Base interactions energy: -287.824 where: short stacking energy: -90.387 Base-Backbone interact. energy: -1.122 local terms energy: -106.758514 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -24.765 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -596.931898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077810 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.405449 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.142 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.532478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951965 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.002 local terms energy: -160.547625 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -51.820 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.454765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580331 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.041 local terms energy: -154.496208 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -573.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505650 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.006 local terms energy: -148.643862 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -565.566141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.566141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869767 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.004 local terms energy: -147.964832 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.304 (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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -548.093516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.188755 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.228 local terms energy: -138.522011 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -45.703 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -513.689727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.689727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.685496 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -140.193 Base-Backbone interact. energy: 3.440 local terms energy: -136.054592 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.762 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -479.854929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.854929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.644764 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.004 local terms energy: -133.162143 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 10.790 (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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -402.856943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.856943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.939377 (E_RNA) where: Base-Base interactions energy: -293.201 where: short stacking energy: -109.264 Base-Backbone interact. energy: 1.198 local terms energy: -115.936443 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -391.524939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.524939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946264 (E_RNA) where: Base-Base interactions energy: -283.022 where: short stacking energy: -94.990 Base-Backbone interact. energy: 2.587 local terms energy: -113.510817 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -610.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389260 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.157 local terms energy: -166.769058 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -589.676396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883770 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.478 local terms energy: -157.169313 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.442 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -586.151732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437740 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.001 local terms energy: -151.020725 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.399 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -595.206086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502803 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.005 local terms energy: -158.083727 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.049 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -558.219818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531383 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.002 local terms energy: -137.765318 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.941 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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -569.321126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792055 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -155.583 Base-Backbone interact. energy: 0.266 local terms energy: -152.209727 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -527.333874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.104244 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -146.957 Base-Backbone interact. energy: 0.989 local terms energy: -141.679789 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -484.935864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.238869 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.018 local terms energy: -135.051232 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -423.321508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.321508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.396583 (E_RNA) where: Base-Base interactions energy: -309.381 where: short stacking energy: -115.186 Base-Backbone interact. energy: 1.301 local terms energy: -122.316370 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -29.109 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -373.082034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438569 (E_RNA) where: Base-Base interactions energy: -280.273 where: short stacking energy: -104.653 Base-Backbone interact. energy: 0.879 local terms energy: -98.044170 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -602.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614374 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.003 local terms energy: -163.353821 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.874 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -592.987443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.987443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207235 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.378 local terms energy: -157.541450 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -50.131 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.144145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317858 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.062 local terms energy: -162.981459 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.073303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772501 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.001 local terms energy: -155.126789 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -47.280 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -572.705558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256270 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.002 local terms energy: -159.714808 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -576.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688820 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.076 local terms energy: -154.103374 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -50.916 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -515.624476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.624476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954487 (E_RNA) where: Base-Base interactions energy: -366.435 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.999 local terms energy: -151.520992 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -478.510582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.510582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920711 (E_RNA) where: Base-Base interactions energy: -352.029 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.011 local terms energy: -134.880410 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -405.942994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.942994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.291619 (E_RNA) where: Base-Base interactions energy: -313.409 where: short stacking energy: -115.637 Base-Backbone interact. energy: 1.235 local terms energy: -102.117680 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -341.862138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.862138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.713964 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -94.828 Base-Backbone interact. energy: -0.909 local terms energy: -106.468808 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 13.852 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -604.195258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402141 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.170 local terms energy: -168.506752 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.590629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689876 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.004 local terms energy: -163.132995 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.666 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.034361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434526 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.002 local terms energy: -153.931749 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -45.463 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -578.499932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.499932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026222 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.002 local terms energy: -155.802750 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -575.651973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234672 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -157.841480 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.819 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -567.468806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478278 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.003 local terms energy: -154.217838 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -520.367825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.367825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950978 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -145.337 Base-Backbone interact. energy: 3.244 local terms energy: -136.655390 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -478.442259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.215366 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -142.527 Base-Backbone interact. energy: 2.530 local terms energy: -128.686905 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 9.773 (S_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: 104 Temperature: 1.300000 Total energy: -394.174749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.174749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.110236 (E_RNA) where: Base-Base interactions energy: -290.299 where: short stacking energy: -110.792 Base-Backbone interact. energy: -1.273 local terms energy: -109.538440 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -293.889401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.889401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555415 (E_RNA) where: Base-Base interactions energy: -217.025 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.603 local terms energy: -85.927643 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.273687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506858 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.122 local terms energy: -167.588816 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.147 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -587.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155348 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.004 local terms energy: -163.501129 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.878 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.913929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013617 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.007 local terms energy: -175.440162 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -588.555690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048734 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.042 local terms energy: -163.519963 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.090 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -578.323573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893970 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.002 local terms energy: -153.474568 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616291 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.227 local terms energy: -153.310495 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.695 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.708794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.708794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083014 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -138.836 Base-Backbone interact. energy: 0.968 local terms energy: -142.348366 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -485.965915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.965915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264812 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.445 local terms energy: -132.808798 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -396.248531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.911573 (E_RNA) where: Base-Base interactions energy: -301.297 where: short stacking energy: -122.932 Base-Backbone interact. energy: 0.573 local terms energy: -102.187660 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -339.349986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.349986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883947 (E_RNA) where: Base-Base interactions energy: -237.486 where: short stacking energy: -81.091 Base-Backbone interact. energy: -0.095 local terms energy: -109.303022 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -601.641028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738883 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.010 local terms energy: -170.425791 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.811134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389674 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.575 local terms energy: -160.651981 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.243 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -587.410677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.410677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646130 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.784606 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -571.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517224 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.006 local terms energy: -149.978772 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -571.446525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832195 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.055 local terms energy: -146.260401 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -572.749949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014774 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.001 local terms energy: -156.646020 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -490.843762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722975 (E_RNA) where: Base-Base interactions energy: -354.312 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.541 local terms energy: -143.870830 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 7.879 (S_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: 106 Temperature: 1.250000 Total energy: -489.893577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.352413 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.237 local terms energy: -134.872939 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -388.727390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.727390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.602471 (E_RNA) where: Base-Base interactions energy: -280.076 where: short stacking energy: -100.118 Base-Backbone interact. energy: 0.674 local terms energy: -119.200558 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -357.591478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.700732 (E_RNA) where: Base-Base interactions energy: -276.509 where: short stacking energy: -101.658 Base-Backbone interact. energy: 3.516 local terms energy: -97.708192 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 13.109 (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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -603.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118010 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -159.804925 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.023450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083620 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.006 local terms energy: -170.176052 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.333052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595032 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.122 local terms energy: -167.165058 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.545894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617377 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -163.467 Base-Backbone interact. energy: 0.437 local terms energy: -157.463952 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -572.111396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310473 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -143.390736 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -582.277122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377494 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -155.706 Base-Backbone interact. energy: 0.026 local terms energy: -161.353587 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -499.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743984 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.044 local terms energy: -133.338337 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -513.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575966 (E_RNA) where: Base-Base interactions energy: -375.760 where: short stacking energy: -135.959 Base-Backbone interact. energy: 0.617 local terms energy: -139.432210 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -399.455795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.455795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.871163 (E_RNA) where: Base-Base interactions energy: -294.881 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.233 local terms energy: -111.757944 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -362.858082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.858082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.116953 (E_RNA) where: Base-Base interactions energy: -265.342 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.208 local terms energy: -107.566528 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 10.259 (S_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: -611.253792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.253792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428425 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.005 local terms energy: -168.168077 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -52.180 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -591.287314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501339 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.000 local terms energy: -158.108759 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -590.436038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935483 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -149.950785 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -573.449921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174449 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.402086 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -575.723179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030011 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.003 local terms energy: -161.345652 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -567.929335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320588 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.002 local terms energy: -152.868659 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -517.480425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.480425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548424 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.307 local terms energy: -137.483802 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -40.805 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -476.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.913531 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -145.507 Base-Backbone interact. energy: -0.002 local terms energy: -125.465783 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -389.725952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.725952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.887410 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.286 local terms energy: -115.983975 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -370.385452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.768325 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -97.344 Base-Backbone interact. energy: 2.013 local terms energy: -115.218798 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 8.383 (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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -612.603521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753249 (E_RNA) where: Base-Base interactions energy: -447.933 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.010 local terms energy: -164.809798 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.241569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.241569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378488 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.001 local terms energy: -159.001067 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -589.341106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538953 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.003 local terms energy: -160.434946 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -594.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461279 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.000 local terms energy: -164.322350 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -574.682871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734227 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.160 local terms energy: -154.563476 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -549.911563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.287934 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.093 local terms energy: -144.628784 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -517.350121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983968 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -143.160 Base-Backbone interact. energy: 0.212 local terms energy: -125.835834 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.055 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -469.970743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.970743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.271451 (E_RNA) where: Base-Base interactions energy: -351.223 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.219 local terms energy: -134.829829 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 16.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -391.088405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.088405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.184365 (E_RNA) where: Base-Base interactions energy: -275.388 where: short stacking energy: -105.203 Base-Backbone interact. energy: -0.112 local terms energy: -122.684688 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -362.188291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.188291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538090 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.580 local terms energy: -102.197717 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 9.350 (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: 110 Temperature: 0.900000 Total energy: -602.911745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156719 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.005 local terms energy: -167.028710 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.257263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.257263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438191 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.001 local terms energy: -165.310789 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.156 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -580.732703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800804 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.723 local terms energy: -162.545518 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -578.967468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340233 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.206222 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -558.910886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603658 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.005 local terms energy: -149.754558 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -547.091682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.744035 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.011 local terms energy: -143.019581 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.143 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -515.192556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588897 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.977 local terms energy: -130.349854 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -469.940378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.940378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429974 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.621 local terms energy: -133.830991 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 13.490 (S_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: -377.990322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.990322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647328 (E_RNA) where: Base-Base interactions energy: -264.251 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.483 local terms energy: -124.913210 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 11.657 (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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -346.297440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664203 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -89.571 Base-Backbone interact. energy: -1.448 local terms energy: -117.166121 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.254199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315240 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.002 local terms energy: -161.534401 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -596.582381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720154 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.001 local terms energy: -160.465243 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -578.992682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331668 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.002 local terms energy: -148.498706 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.583 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -568.144772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561417 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.001 local terms energy: -141.013111 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -45.624 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -570.211987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606686 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.004 local terms energy: -148.403411 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -49.934 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -552.536189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895985 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -155.642 Base-Backbone interact. energy: 2.210 local terms energy: -140.931466 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -511.331223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.331223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.825405 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -138.771 Base-Backbone interact. energy: 1.521 local terms energy: -132.231510 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -40.043 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -473.099736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.675355 (E_RNA) where: Base-Base interactions energy: -351.664 where: short stacking energy: -132.070 Base-Backbone interact. energy: 0.151 local terms energy: -133.162841 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -395.800553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.800553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.159878 (E_RNA) where: Base-Base interactions energy: -293.369 where: short stacking energy: -110.194 Base-Backbone interact. energy: 0.800 local terms energy: -107.590691 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -316.881162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.881162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.370649 (E_RNA) where: Base-Base interactions energy: -229.433 where: short stacking energy: -78.781 Base-Backbone interact. energy: 1.245 local terms energy: -98.183199 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -601.826297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930728 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.041 local terms energy: -161.330221 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.803 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -595.602895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695301 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.001 local terms energy: -159.100302 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.938162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.230775 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.047 local terms energy: -156.923153 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -580.885959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223695 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.048 local terms energy: -153.641509 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -566.434482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781366 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.003 local terms energy: -148.755626 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -569.639385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943286 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -145.848993 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -465.580130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.580130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.482850 (E_RNA) where: Base-Base interactions energy: -345.312 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.003 local terms energy: -131.167376 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -518.291481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.291481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.744168 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -135.703 Base-Backbone interact. energy: 2.533 local terms energy: -144.284313 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -394.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.312637 (E_RNA) where: Base-Base interactions energy: -300.007 where: short stacking energy: -111.418 Base-Backbone interact. energy: 1.975 local terms energy: -108.280778 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -322.815342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.815342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.109141 (E_RNA) where: Base-Base interactions energy: -248.272 where: short stacking energy: -94.130 Base-Backbone interact. energy: 4.760 local terms energy: -86.596927 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 7.294 (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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -600.864096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972144 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.000 local terms energy: -165.467068 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -594.661772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906080 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.017 local terms energy: -169.027780 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -585.862121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024417 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.001 local terms energy: -155.025810 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -582.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986583 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.004 local terms energy: -163.909723 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -575.730675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217738 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.001 local terms energy: -150.703610 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -569.298629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391836 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.025 local terms energy: -146.424695 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -486.565929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.565929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210078 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.095 local terms energy: -141.596310 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -517.192123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.192123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862249 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -149.375 Base-Backbone interact. energy: 1.917 local terms energy: -131.605900 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.688 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: 113 Temperature: 1.300000 Total energy: -379.527021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.527021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.218113 (E_RNA) where: Base-Base interactions energy: -274.515 where: short stacking energy: -103.929 Base-Backbone interact. energy: -0.248 local terms energy: -114.454886 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -349.201161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.201161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.653205 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -89.482 Base-Backbone interact. energy: 2.121 local terms energy: -107.670528 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -601.291679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.291679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406968 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -164.900592 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.610 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: 114 Temperature: 0.950000 Total energy: -595.200905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836738 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.003 local terms energy: -158.852942 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -582.203144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301929 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.398 local terms energy: -163.049060 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.373397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503764 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -152.985189 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -574.220155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.542286 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.006 local terms energy: -151.045314 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.361 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -563.839872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978115 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.044 local terms energy: -146.538396 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -501.501927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.501927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.070059 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.401 local terms energy: -131.400545 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.538 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -457.796455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.796455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976928 (E_RNA) where: Base-Base interactions energy: -335.907 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.142 local terms energy: -135.927581 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 14.180 (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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -383.391860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.067794 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -110.022 Base-Backbone interact. energy: 1.811 local terms energy: -117.876529 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -369.856742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.856742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.296097 (E_RNA) where: Base-Base interactions energy: -266.136 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.371 local terms energy: -112.788553 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324739 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.239 local terms energy: -165.307638 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -592.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633124 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.019 local terms energy: -161.834357 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -587.329354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.329354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533968 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.000 local terms energy: -147.015299 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -574.534279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.984076 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.575 local terms energy: -152.572722 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -567.205163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632240 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.240 local terms energy: -150.961739 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -50.012 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -574.207755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662913 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.006 local terms energy: -151.877207 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -518.340366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929482 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -132.909 Base-Backbone interact. energy: 1.542 local terms energy: -141.857561 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -37.658 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -444.370106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.370106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.064119 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.094 local terms energy: -122.052803 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -389.584011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.610948 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -111.440 Base-Backbone interact. energy: 0.717 local terms energy: -110.297330 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 13.027 (S_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: 115 Temperature: 1.350000 Total energy: -342.100237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.100237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.652159 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.206 local terms energy: -90.624765 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -19.250 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: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -599.292823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456853 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.084 local terms energy: -169.909454 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -605.600452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675896 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.174 local terms energy: -165.691558 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -589.382275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538781 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.057981 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -577.283185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614635 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.000 local terms energy: -156.397077 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -576.627661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.627661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780266 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.179 local terms energy: -151.443866 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -561.276065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891321 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.125 local terms energy: -141.212990 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -522.982920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.982920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.860667 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.237 local terms energy: -136.833741 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -40.582 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: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -462.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.648055 (E_RNA) where: Base-Base interactions energy: -342.251 where: short stacking energy: -127.184 Base-Backbone interact. energy: 1.473 local terms energy: -134.869779 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 13.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -340.922265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.922265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.023549 (E_RNA) where: Base-Base interactions energy: -250.057 where: short stacking energy: -94.638 Base-Backbone interact. energy: 2.314 local terms energy: -106.280060 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -439.374589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.374589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.470885 (E_RNA) where: Base-Base interactions energy: -323.363 where: short stacking energy: -124.411 Base-Backbone interact. energy: 3.625 local terms energy: -121.732773 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.121 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.909689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960172 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.044 local terms energy: -163.571955 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -592.882512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095506 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.001 local terms energy: -163.363220 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.572141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698241 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.002 local terms energy: -165.508025 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -579.072676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346423 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.182 local terms energy: -160.024368 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -571.510101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127170 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.000 local terms energy: -152.382165 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -50.281 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -569.235717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370272 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.002 local terms energy: -158.081760 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -517.649092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.567882 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -136.669 Base-Backbone interact. energy: 2.088 local terms energy: -137.968058 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -40.568 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -447.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.689315 (E_RNA) where: Base-Base interactions energy: -331.280 where: short stacking energy: -112.753 Base-Backbone interact. energy: 4.859 local terms energy: -133.268430 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 12.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -359.035780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.620689 (E_RNA) where: Base-Base interactions energy: -262.818 where: short stacking energy: -87.396 Base-Backbone interact. energy: 1.087 local terms energy: -105.889662 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -441.707107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.707107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352401 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -124.619 Base-Backbone interact. energy: 0.718 local terms energy: -113.962458 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -596.040632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224848 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.002 local terms energy: -161.255059 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -589.117214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266399 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.989078 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -588.200344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397778 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.044 local terms energy: -158.209913 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.070 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -583.331796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518883 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.062 local terms energy: -164.140075 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.913 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.626366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757452 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.559605 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -575.355541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700801 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.046 local terms energy: -160.247469 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -516.611889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987978 (E_RNA) where: Base-Base interactions energy: -393.747 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.734 local terms energy: -122.506387 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -443.231714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.486204 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.021 local terms energy: -133.289450 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 13.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -454.418330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.418330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.571474 (E_RNA) where: Base-Base interactions energy: -339.716 where: short stacking energy: -118.620 Base-Backbone interact. energy: 4.282 local terms energy: -121.137816 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 2.153 (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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -339.054901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.054901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.628991 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.258 local terms energy: -106.625284 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -599.220427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416954 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -169.614443 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.177 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -592.346381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451054 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.001 local terms energy: -164.785957 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.464133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738956 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.123 local terms energy: -156.429298 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -577.476678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972135 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.043 local terms energy: -154.594762 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -581.379946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716385 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.122 local terms energy: -158.544901 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.112844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450821 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.703 local terms energy: -153.078305 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.126 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.925860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966491 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -142.383 Base-Backbone interact. energy: 0.851 local terms energy: -142.904518 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -472.067452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.067452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.395514 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -129.276 Base-Backbone interact. energy: 4.001 local terms energy: -128.302822 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 1.328 (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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -453.628651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.628651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.750050 (E_RNA) where: Base-Base interactions energy: -359.808 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.056 local terms energy: -109.886099 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 16.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -344.730605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.112202 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.076 local terms energy: -97.862885 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 15.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.320229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.320229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630208 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.004 local terms energy: -170.316900 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -609.419863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.755403 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.001 local terms energy: -173.665268 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.295378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396076 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.002 local terms energy: -160.567718 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -580.829516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850856 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -141.432818 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -569.978074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224320 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.006 local terms energy: -151.185246 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -565.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421245 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.002 local terms energy: -142.683244 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -525.665884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.665884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.605645 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -142.542 Base-Backbone interact. energy: 0.706 local terms energy: -149.180922 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.074 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -475.064955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.064955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.110570 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.420 local terms energy: -121.144211 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -446.751759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.233573 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.084 local terms energy: -115.984048 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 14.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -370.877551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.877551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.364754 (E_RNA) where: Base-Base interactions energy: -277.786 where: short stacking energy: -94.812 Base-Backbone interact. energy: 0.466 local terms energy: -100.045169 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080102 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.002 local terms energy: -166.632469 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -590.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242035 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.041 local terms energy: -165.634759 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -586.212360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262493 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.002 local terms energy: -157.425495 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.645513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892422 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.519323 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -566.548303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112182 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.044 local terms energy: -151.204066 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.539 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: 121 Temperature: 1.150000 Total energy: -566.465085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703800 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.001 local terms energy: -154.585355 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.807297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.807297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.889557 (E_RNA) where: Base-Base interactions energy: -373.626 where: short stacking energy: -136.854 Base-Backbone interact. energy: -1.874 local terms energy: -141.390180 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -459.318112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.318112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844930 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.085 local terms energy: -130.328929 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 11.527 (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: 121 Temperature: 1.300000 Total energy: -480.265693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.265693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.067809 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.107 local terms energy: -132.833060 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -386.739499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.739499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.368563 (E_RNA) where: Base-Base interactions energy: -280.717 where: short stacking energy: -100.199 Base-Backbone interact. energy: 0.811 local terms energy: -114.462811 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 7.629 (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: 122 Temperature: 0.900000 Total energy: -612.188127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365013 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.001 local terms energy: -167.326725 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -52.509 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -594.620323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888688 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.044 local terms energy: -159.880189 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -594.912179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344121 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.074 local terms energy: -167.480569 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -582.581255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800662 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.197 local terms energy: -158.591540 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -576.829595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115792 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.008 local terms energy: -150.926948 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -575.271553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.683304 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.956498 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.527 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -457.340643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.340643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.274821 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -127.039 Base-Backbone interact. energy: -0.043 local terms energy: -133.799651 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 10.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -496.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.533180 (E_RNA) where: Base-Base interactions energy: -373.220 where: short stacking energy: -139.104 Base-Backbone interact. energy: 0.399 local terms energy: -127.711762 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -465.692808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.169942 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -121.517 Base-Backbone interact. energy: -0.476 local terms energy: -127.601754 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -391.412510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.412510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.696928 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -101.577 Base-Backbone interact. energy: -3.047 local terms energy: -113.253302 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 12.284 (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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.979339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.194142 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.450 local terms energy: -167.462382 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.200486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276456 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -155.664375 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -595.740389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965705 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.212 local terms energy: -169.794727 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.225 (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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.321778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467031 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.001 local terms energy: -156.594907 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -564.157762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330197 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.000 local terms energy: -146.931504 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -562.997488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248404 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.001 local terms energy: -146.406545 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.681 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -456.016956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.016956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.499145 (E_RNA) where: Base-Base interactions energy: -346.450 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.093 local terms energy: -122.956138 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 13.482 (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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -489.754141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737082 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.080 local terms energy: -124.178671 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -441.085492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.085492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.921402 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -118.765 Base-Backbone interact. energy: 0.104 local terms energy: -101.970549 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -33.144 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -372.106512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.106512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.853066 (E_RNA) where: Base-Base interactions energy: -283.656 where: short stacking energy: -99.042 Base-Backbone interact. energy: 2.695 local terms energy: -94.891388 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.087402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357517 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.578 local terms energy: -174.366911 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -593.546566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697387 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.157 local terms energy: -156.827685 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -592.702408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.702408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830560 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.001 local terms energy: -157.298339 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.806 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.154629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247280 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.243 local terms energy: -150.990953 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -583.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391922 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.002 local terms energy: -148.818334 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -47.880 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -561.557530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.557530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845270 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.124 local terms energy: -143.422354 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -464.762658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062651 (E_RNA) where: Base-Base interactions energy: -344.868 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.088 local terms energy: -133.107329 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 13.300 (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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -495.997000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.997000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386559 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -140.358 Base-Backbone interact. energy: 1.011 local terms energy: -132.390943 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.390 (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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -459.725461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.474609 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -121.491 Base-Backbone interact. energy: 1.509 local terms energy: -126.872255 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 1.749 (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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -431.528831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.528831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.653818 (E_RNA) where: Base-Base interactions energy: -323.857 where: short stacking energy: -111.044 Base-Backbone interact. energy: 0.679 local terms energy: -110.476044 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -616.617676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.617676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.692978 (E_RNA) where: Base-Base interactions energy: -448.860 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.000 local terms energy: -167.832386 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -593.094824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263480 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.008 local terms energy: -159.808104 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -595.261699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523284 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.000 local terms energy: -161.965466 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -584.816963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281799 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.818759 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.022 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.482460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760774 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.008 local terms energy: -152.948815 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -571.135303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345021 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.000 local terms energy: -153.509219 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.770 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -462.162729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.162729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.073715 (E_RNA) where: Base-Base interactions energy: -340.247 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.207 local terms energy: -131.619047 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -485.251208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.251208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331046 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.094 local terms energy: -130.815856 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 2.080 (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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -517.111795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.786102 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -144.106 Base-Backbone interact. energy: 0.458 local terms energy: -137.174934 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -463.958853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.958853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.823740 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -121.623 Base-Backbone interact. energy: 1.893 local terms energy: -120.700662 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -600.411101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752286 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.000 local terms energy: -168.176864 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -588.471835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153918 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.004 local terms energy: -162.126831 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.950 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -593.424746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697064 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.213 local terms energy: -165.452625 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -579.610273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872073 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.004 local terms energy: -150.591797 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -578.851572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954174 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.041 local terms energy: -160.690989 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.911 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -559.388150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867435 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.002 local terms energy: -147.163365 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -45.274 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -495.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.449577 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.288 local terms energy: -125.989530 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 6.175 (S_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: 126 Temperature: 1.250000 Total energy: -460.104961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.104961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501478 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.192 local terms energy: -126.432758 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -491.018571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.018571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253612 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.414 local terms energy: -128.397103 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -464.270913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.270913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337003 (E_RNA) where: Base-Base interactions energy: -340.039 where: short stacking energy: -120.763 Base-Backbone interact. energy: 4.364 local terms energy: -130.662315 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.200471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.200471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230655 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.003 local terms energy: -163.021598 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.081 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: 127 Temperature: 0.950000 Total energy: -595.098959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327057 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.900876 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.506558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986363 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.898781 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -580.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116702 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.004 local terms energy: -159.465491 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -577.590618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937238 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.002 local terms energy: -159.460658 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.750 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -496.938925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249605 (E_RNA) where: Base-Base interactions energy: -374.649 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.532 local terms energy: -125.068124 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -560.196456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556929 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.003 local terms energy: -144.628864 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -522.106297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.106297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.594938 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.033 local terms energy: -142.361453 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -443.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.277392 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.102 local terms energy: -119.143279 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 10.844 (S_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: 127 Temperature: 1.350000 Total energy: -461.917575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.917575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.578073 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -127.880 Base-Backbone interact. energy: 0.699 local terms energy: -117.522832 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.345720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470864 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.003 local terms energy: -172.579106 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -593.005841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039609 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.008 local terms energy: -160.453252 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -575.587883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593428 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.601 local terms energy: -155.107733 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -591.524675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.524675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877180 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.014 local terms energy: -168.532649 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -579.374018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096130 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.002 local terms energy: -161.056300 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.287 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -505.033056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.033056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799090 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.087 local terms energy: -129.427798 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -559.971299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107499 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.002 local terms energy: -154.041394 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -46.521 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -502.618216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.618216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.609744 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -135.243 Base-Backbone interact. energy: -1.376 local terms energy: -118.715098 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -448.371838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.371838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.626176 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.180 local terms energy: -134.719189 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 15.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -459.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.106037 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -126.435 Base-Backbone interact. energy: 0.619 local terms energy: -133.382293 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -604.114280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362444 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.412 local terms energy: -170.747591 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -583.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095545 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.004 local terms energy: -152.406901 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -586.492835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680034 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.294 local terms energy: -159.749220 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.940530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238472 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.002 local terms energy: -153.681215 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -589.111218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515727 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.000 local terms energy: -168.461555 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -47.369 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -583.696110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188345 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.000 local terms energy: -152.166011 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.554 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -493.025693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.485477 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -136.475 Base-Backbone interact. energy: 0.205 local terms energy: -132.477965 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.944 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -507.001771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.001771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.896816 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.854 local terms energy: -133.438066 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -436.600943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.600943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.473920 (E_RNA) where: Base-Base interactions energy: -317.896 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.373 local terms energy: -128.205450 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -462.459062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.459062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.785587 (E_RNA) where: Base-Base interactions energy: -346.192 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.636 local terms energy: -120.957903 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -595.748039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142041 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.004 local terms energy: -163.342199 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -597.675962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.675962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819379 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.000 local terms energy: -160.701889 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -585.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460645 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.341 local terms energy: -164.522065 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.902 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: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -577.745403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013937 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.001 local terms energy: -150.858821 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -582.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405798 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.280 local terms energy: -145.491810 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -561.599619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288914 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.003 local terms energy: -149.263549 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.889 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -502.544329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.536555 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -138.345 Base-Backbone interact. energy: 0.313 local terms energy: -126.852260 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -494.546205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250102 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -128.850 Base-Backbone interact. energy: 1.608 local terms energy: -136.993508 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -475.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.225280 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -128.504 Base-Backbone interact. energy: 0.763 local terms energy: -131.020589 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -463.510369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.510369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014436 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.049 local terms energy: -136.163052 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -594.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529056 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.004 local terms energy: -156.057133 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -594.916170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968350 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.018 local terms energy: -152.008405 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.888896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320729 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.000 local terms energy: -168.018071 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.260120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606214 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.001 local terms energy: -158.333500 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.391 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: 131 Temperature: 1.100000 Total energy: -564.950971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225286 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.002 local terms energy: -141.148879 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -573.138723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482485 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.368 local terms energy: -156.206348 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -503.666903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.666903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028830 (E_RNA) where: Base-Base interactions energy: -357.348 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.334 local terms energy: -147.347686 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.153749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.601135 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.018 local terms energy: -126.358473 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -474.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618890 (E_RNA) where: Base-Base interactions energy: -352.351 where: short stacking energy: -134.225 Base-Backbone interact. energy: 1.152 local terms energy: -125.420480 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -431.136835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.790379 (E_RNA) where: Base-Base interactions energy: -317.843 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.215 local terms energy: -125.731942 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 12.654 (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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -606.005528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451694 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.004 local terms energy: -168.147381 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -596.349593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557680 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.527 local terms energy: -163.338326 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -583.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377294 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.295 local terms energy: -158.860247 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -51.565 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -585.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771365 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.000 local terms energy: -162.179620 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -572.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950792 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -154.401 Base-Backbone interact. energy: 0.679 local terms energy: -159.798047 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -562.926077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235688 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.001 local terms energy: -144.505171 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -501.691443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.546408 (E_RNA) where: Base-Base interactions energy: -362.082 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.492 local terms energy: -141.972391 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -496.921340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494666 (E_RNA) where: Base-Base interactions energy: -364.237 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.912 local terms energy: -136.345479 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -496.802615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080486 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.190 local terms energy: -128.703824 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -413.872646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.872646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128395 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -117.097 Base-Backbone interact. energy: -1.510 local terms energy: -119.977366 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -603.027452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115834 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.000 local terms energy: -170.126180 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704627 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.041 local terms energy: -166.154316 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -587.636188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018262 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.212 local terms energy: -153.421384 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -582.821843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267272 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.008 local terms energy: -171.383042 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -569.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587988 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.002 local terms energy: -152.762588 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -49.723 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -553.841312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027075 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.004 local terms energy: -138.884095 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -47.383 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -504.744179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.744179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.093969 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.815 local terms energy: -131.142915 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 4.350 (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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -487.408976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.474425 (E_RNA) where: Base-Base interactions energy: -347.990 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.929 local terms energy: -139.555610 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -493.646869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.646869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290104 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -124.948 Base-Backbone interact. energy: 0.326 local terms energy: -131.617645 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 2.643 (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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -422.424090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.424090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.980174 (E_RNA) where: Base-Base interactions energy: -321.692 where: short stacking energy: -128.050 Base-Backbone interact. energy: 0.775 local terms energy: -123.038729 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 20.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -597.379619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406073 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.054 local terms energy: -158.491643 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.243 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -605.047516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666971 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.041 local terms energy: -172.659192 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -52.555 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -588.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563942 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.005 local terms energy: -160.829575 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -573.666270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870073 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.413314 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -574.386714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106681 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.003 local terms energy: -147.356960 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.172 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -563.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575311 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.591 local terms energy: -151.211440 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -517.199164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.199164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.004450 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -135.795 Base-Backbone interact. energy: 1.019 local terms energy: -138.258639 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -492.971371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.971371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637125 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -137.192 Base-Backbone interact. energy: 0.519 local terms energy: -123.837710 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -487.767141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306148 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -133.938 Base-Backbone interact. energy: 0.418 local terms energy: -116.378416 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -405.919125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.919125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.691466 (E_RNA) where: Base-Base interactions energy: -307.942 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.371 local terms energy: -111.378754 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 13.772 (S_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: 135 Temperature: 0.900000 Total energy: -606.650202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.715265 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.001 local terms energy: -167.664343 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.890 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -597.194922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404091 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.002 local terms energy: -164.665806 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.782 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -594.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749688 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.006 local terms energy: -160.903620 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.455 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425481 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.002 local terms energy: -170.332687 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -579.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876537 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.041 local terms energy: -153.267327 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -52.053 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -577.839985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908310 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.003 local terms energy: -156.210317 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.406 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -492.265655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.265655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601326 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -128.339 Base-Backbone interact. energy: 0.014 local terms energy: -124.125384 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -496.781670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.781670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.939472 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -137.371 Base-Backbone interact. energy: 3.256 local terms energy: -122.228255 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.996861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349717 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -129.633 Base-Backbone interact. energy: 4.297 local terms energy: -126.017939 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.733 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -412.497269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.497269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.926807 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.998 local terms energy: -120.962968 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 21.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.134580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196523 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.001 local terms energy: -158.383493 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -592.637134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670937 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.003 local terms energy: -164.585324 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -587.147817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389181 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.038 local terms energy: -157.233872 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -583.052177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459205 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.207 local terms energy: -153.194235 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -578.350030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647502 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.698 local terms energy: -157.747264 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.443242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.443242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726588 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.002 local terms energy: -156.816339 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -506.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307716 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -145.083 Base-Backbone interact. energy: -1.143 local terms energy: -131.157175 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -493.756092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435731 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -130.635 Base-Backbone interact. energy: 0.602 local terms energy: -135.691282 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -35.133 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -485.545483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.545483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713120 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.718 local terms energy: -118.069581 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -406.358255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.358255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633078 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -110.509 Base-Backbone interact. energy: 0.022 local terms energy: -117.959884 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 18.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.634105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733329 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.001 local terms energy: -166.754301 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.333459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567282 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.005 local terms energy: -169.312347 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -578.453223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624531 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.003 local terms energy: -155.086713 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.347978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.982064 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.002 local terms energy: -153.034454 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -584.509930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.509930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.171012 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.004 local terms energy: -155.709249 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -514.362284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508488 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -138.857 Base-Backbone interact. energy: -1.517 local terms energy: -132.819983 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -568.057809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.088768 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.244 local terms energy: -145.802707 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -505.656864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224287 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -140.407 Base-Backbone interact. energy: 0.974 local terms energy: -125.423472 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.567 (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: 137 Temperature: 1.300000 Total energy: -496.567548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478432 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -131.893 Base-Backbone interact. energy: 0.132 local terms energy: -130.870016 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -387.165518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.268117 (E_RNA) where: Base-Base interactions energy: -297.082 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.505 local terms energy: -106.681143 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 17.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.448225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568795 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.365 local terms energy: -156.791450 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.292 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.142906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355756 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -166.248876 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.628158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.628158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817081 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.001 local terms energy: -157.858886 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -592.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857118 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.053 local terms energy: -153.868102 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -586.958543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303075 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.008 local terms energy: -153.888580 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -519.105715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.105715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544337 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.508 local terms energy: -136.982346 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -552.714865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256799 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.239 local terms energy: -148.997432 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -505.012903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.511273 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -137.110 Base-Backbone interact. energy: -0.774 local terms energy: -136.388866 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 3.498 (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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -481.547010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.841657 (E_RNA) where: Base-Base interactions energy: -359.474 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.552 local terms energy: -122.815248 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -407.877822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105483 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -106.011 Base-Backbone interact. energy: -1.014 local terms energy: -113.705514 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 17.228 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -600.171575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311288 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.002 local terms energy: -167.622875 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -601.284462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501890 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.076 local terms energy: -165.191242 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -592.002623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141928 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.002 local terms energy: -160.283268 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -589.486664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869390 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -162.476355 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.369 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -568.778085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127018 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.162 local terms energy: -157.540005 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -565.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455007 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.002 local terms energy: -150.959839 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.315 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -518.873881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530085 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.177 local terms energy: -146.951972 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -39.608 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -499.748169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813519 (E_RNA) where: Base-Base interactions energy: -363.824 where: short stacking energy: -132.197 Base-Backbone interact. energy: -1.470 local terms energy: -135.519697 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -493.521477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.521477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262083 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -134.162 Base-Backbone interact. energy: 2.108 local terms energy: -132.451810 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -38.630 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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -378.911359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.911359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908558 (E_RNA) where: Base-Base interactions energy: -280.082 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.802 local terms energy: -116.024693 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 17.997 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -595.302345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427638 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.003 local terms energy: -159.921525 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.959524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002359 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.169628 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.618 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -588.965456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284585 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.001 local terms energy: -151.995160 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890828 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.000 local terms energy: -162.291168 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -51.212 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -577.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028313 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.003 local terms energy: -147.483553 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -50.047 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: 140 Temperature: 1.150000 Total energy: -576.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669150 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -161.032 Base-Backbone interact. energy: 0.301 local terms energy: -148.562614 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -506.106865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364614 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -133.840 Base-Backbone interact. energy: -2.092 local terms energy: -137.317560 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -492.131244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.131244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818144 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.520 local terms energy: -130.094671 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -509.623061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.623061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663192 (E_RNA) where: Base-Base interactions energy: -371.444 where: short stacking energy: -132.854 Base-Backbone interact. energy: 0.014 local terms energy: -139.233841 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.154 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -414.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.396872 (E_RNA) where: Base-Base interactions energy: -308.965 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.862 local terms energy: -118.569354 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 13.613 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.121497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.474980 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.242 local terms energy: -165.032605 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -600.770713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950992 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.633 local terms energy: -167.343066 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -591.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984960 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.000 local terms energy: -161.677566 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -588.712807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872108 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.000 local terms energy: -165.937304 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -578.277713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609965 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.004 local terms energy: -157.231445 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.165 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -570.704636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.704636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128523 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.015 local terms energy: -155.058658 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -505.913126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.913126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.497794 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -130.209 Base-Backbone interact. energy: 1.381 local terms energy: -144.959058 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -498.251257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077801 (E_RNA) where: Base-Base interactions energy: -364.630 where: short stacking energy: -136.735 Base-Backbone interact. energy: 1.328 local terms energy: -135.776172 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -507.114199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655931 (E_RNA) where: Base-Base interactions energy: -376.801 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.204 local terms energy: -130.651269 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.870 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -409.575493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.575493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503830 (E_RNA) where: Base-Base interactions energy: -312.776 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.551 local terms energy: -114.177570 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -9.406 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -600.479614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558309 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.011 local terms energy: -160.404394 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.461503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568126 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.125 local terms energy: -167.056839 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -589.510505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674697 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.387495 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -589.348218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.348218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560798 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.242 local terms energy: -163.960479 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -564.730585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893883 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -158.160 Base-Backbone interact. energy: 0.248 local terms energy: -145.141523 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -568.277923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402579 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.217 local terms energy: -153.299165 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.649 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -500.486247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.486247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.749674 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -142.382 Base-Backbone interact. energy: 0.147 local terms energy: -122.011126 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 3.263 (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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -508.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762320 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -134.607 Base-Backbone interact. energy: -1.469 local terms energy: -137.712088 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -498.410407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.912768 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -139.369 Base-Backbone interact. energy: -1.494 local terms energy: -127.486885 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.999 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -414.833544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.833544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.612638 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -115.696 Base-Backbone interact. energy: 1.620 local terms energy: -119.207134 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 15.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -599.636069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833157 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.007 local terms energy: -164.047003 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -601.810877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935191 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.000 local terms energy: -165.518084 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -588.456462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098972 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.130 local terms energy: -159.315870 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.889 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -580.291252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663706 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.002 local terms energy: -156.315661 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -579.604701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042870 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.008 local terms energy: -162.587462 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -570.186111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.550067 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.002 local terms energy: -157.136170 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -484.174550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.877166 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -128.083 Base-Backbone interact. energy: 2.228 local terms energy: -118.039960 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -30.187 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -513.584825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498782 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -146.255 Base-Backbone interact. energy: 1.703 local terms energy: -140.319265 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -505.889684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.889684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105550 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -132.583 Base-Backbone interact. energy: 0.238 local terms energy: -134.281333 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -438.036563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.036563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.033830 (E_RNA) where: Base-Base interactions energy: -321.967 where: short stacking energy: -115.505 Base-Backbone interact. energy: 0.854 local terms energy: -131.920077 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 14.997 (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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -604.184462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437274 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -164.783436 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.672943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.123050 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.008 local terms energy: -175.218103 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -586.891523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320382 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.003 local terms energy: -156.098587 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -604.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393320 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.003 local terms energy: -174.148768 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -574.398012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592377 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.000 local terms energy: -154.622569 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.264 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -557.729350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.729350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215254 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.003 local terms energy: -150.018281 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -50.033 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -515.302984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.302984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784739 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.544 local terms energy: -130.102904 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -38.380 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -484.352333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.485517 (E_RNA) where: Base-Base interactions energy: -359.881 where: short stacking energy: -133.642 Base-Backbone interact. energy: 0.864 local terms energy: -129.468574 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -416.436054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.436054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.039867 (E_RNA) where: Base-Base interactions energy: -321.357 where: short stacking energy: -122.523 Base-Backbone interact. energy: 0.872 local terms energy: -109.554125 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 13.604 (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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -486.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253528 (E_RNA) where: Base-Base interactions energy: -359.888 where: short stacking energy: -124.167 Base-Backbone interact. energy: -2.107 local terms energy: -125.259060 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -36.132 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702923 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.001 local terms energy: -176.187200 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.216 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -589.398515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555302 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.203406 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.348 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -583.291990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841482 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.049 local terms energy: -158.272390 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -48.859 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -591.014385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101075 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.122 local terms energy: -160.261418 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.470 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -572.477201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.531291 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.001 local terms energy: -157.151369 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.217 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -562.154816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532164 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.005 local terms energy: -150.511858 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.324 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -525.347089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.769698 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.701 local terms energy: -138.253831 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -41.579 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -484.735404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.735404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.824893 (E_RNA) where: Base-Base interactions energy: -342.898 where: short stacking energy: -117.402 Base-Backbone interact. energy: 0.165 local terms energy: -144.091966 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -421.542036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.785270 (E_RNA) where: Base-Base interactions energy: -326.018 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.355 local terms energy: -109.411751 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -495.812837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.812837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128703 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.876 local terms energy: -135.666809 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.829597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907464 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.001 local terms energy: -165.847116 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -602.775890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.923264 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -165.927193 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -588.072393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164722 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.003 local terms energy: -159.481213 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -584.962237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232592 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.001 local terms energy: -163.217956 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -566.960837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373137 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.050 local terms energy: -144.459808 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -560.773691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.773691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526540 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.004 local terms energy: -148.539802 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -524.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.861860 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -145.715 Base-Backbone interact. energy: 9.992 local terms energy: -151.132962 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -480.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.420835 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.248 local terms energy: -113.196045 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -505.678454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020349 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -142.036 Base-Backbone interact. energy: 0.631 local terms energy: -128.188298 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -416.231336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.231336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.712716 (E_RNA) where: Base-Base interactions energy: -300.299 where: short stacking energy: -116.104 Base-Backbone interact. energy: -1.297 local terms energy: -128.117031 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -603.058381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365495 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.002 local terms energy: -166.728235 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.875333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377415 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.002 local terms energy: -165.557453 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -52.548 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -581.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639990 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.063 local terms energy: -153.674546 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -573.805935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204296 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.002 local terms energy: -147.674562 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -583.153025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.290870 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.007 local terms energy: -157.426808 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -565.739120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580637 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.002 local terms energy: -156.442554 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -533.946164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144135 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -142.073 Base-Backbone interact. energy: -1.910 local terms energy: -143.871618 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -503.739368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.739368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.418883 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -138.920 Base-Backbone interact. energy: -1.117 local terms energy: -128.663710 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.336 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -472.997830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.289939 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.274 local terms energy: -131.503082 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -420.344202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.344202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.984545 (E_RNA) where: Base-Base interactions energy: -314.494 where: short stacking energy: -114.928 Base-Backbone interact. energy: 2.087 local terms energy: -121.577655 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 13.640 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -614.983145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.983145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107341 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.001 local terms energy: -173.963438 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -53.190 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -582.025614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.277374 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.043 local terms energy: -163.085488 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -585.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059989 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.002 local terms energy: -155.914698 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -581.027691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.027691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115232 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.570 local terms energy: -159.064037 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -572.781711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002296 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -158.254 Base-Backbone interact. energy: 0.049 local terms energy: -152.540653 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -568.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013852 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.212 local terms energy: -151.221862 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.362 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -517.560221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821686 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -139.280 Base-Backbone interact. energy: 1.930 local terms energy: -132.105109 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -510.404375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226877 (E_RNA) where: Base-Base interactions energy: -377.582 where: short stacking energy: -135.168 Base-Backbone interact. energy: 7.385 local terms energy: -141.029649 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -436.687522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.687522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.401520 (E_RNA) where: Base-Base interactions energy: -332.876 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.465 local terms energy: -120.060934 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 16.714 (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: 148 Temperature: 1.350000 Total energy: -455.733357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.733357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.923105 (E_RNA) where: Base-Base interactions energy: -336.293 where: short stacking energy: -128.483 Base-Backbone interact. energy: 0.840 local terms energy: -122.470281 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.195048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.195048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244955 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.000 local terms energy: -170.098485 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -594.359043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529226 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -166.038 Base-Backbone interact. energy: 2.254 local terms energy: -166.221991 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -591.134566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825129 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.001 local terms energy: -166.001184 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.836 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: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -582.288082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527248 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.007 local terms energy: -161.692922 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.367718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682959 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.282 local terms energy: -150.525951 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335402 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.002 local terms energy: -151.335103 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -517.547480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873659 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.013 local terms energy: -140.376528 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -37.010 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -509.564928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.564928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017656 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.910 local terms energy: -137.627867 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.862 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: 149 Temperature: 1.300000 Total energy: -427.584223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.584223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.681920 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -124.612 Base-Backbone interact. energy: -1.045 local terms energy: -116.476092 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 15.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -458.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882159 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -124.758 Base-Backbone interact. energy: 5.255 local terms energy: -129.072443 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.245 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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -598.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798541 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.150 local terms energy: -165.727793 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.320062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639354 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.000 local terms energy: -162.056168 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.881 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: 150 Temperature: 1.000000 Total energy: -582.431865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700899 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -160.444 Base-Backbone interact. energy: 0.090 local terms energy: -153.507176 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -587.187788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652537 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.000 local terms energy: -160.513199 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -572.543673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841650 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.043 local terms energy: -157.079223 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.511 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -564.457443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.770777 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.160 local terms energy: -157.153641 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -512.229243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012782 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -138.048 Base-Backbone interact. energy: 1.574 local terms energy: -137.199684 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -42.499 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -506.964274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394588 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -140.683 Base-Backbone interact. energy: -1.091 local terms energy: -136.336404 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -452.320630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.320630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121027 (E_RNA) where: Base-Base interactions energy: -345.311 where: short stacking energy: -133.542 Base-Backbone interact. energy: -1.357 local terms energy: -111.452919 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -395.360146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.772671 (E_RNA) where: Base-Base interactions energy: -293.304 where: short stacking energy: -116.344 Base-Backbone interact. energy: 1.308 local terms energy: -122.776786 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 19.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -599.661901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750394 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.239 local terms energy: -164.245646 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.056301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.056301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264836 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -160.595066 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.775 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -580.409037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.409037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464821 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.055 local terms energy: -158.025168 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -584.255834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.255834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480350 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.289 local terms energy: -161.582866 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -579.830201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254668 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.003 local terms energy: -155.266689 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.086 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -560.244579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967732 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.009 local terms energy: -155.088404 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -515.334065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.470489 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -141.849 Base-Backbone interact. energy: -1.204 local terms energy: -137.094278 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.538 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -519.892635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.892635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.943121 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -136.682 Base-Backbone interact. energy: 0.614 local terms energy: -140.643996 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -39.732 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -473.423671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.423671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281611 (E_RNA) where: Base-Base interactions energy: -351.977 where: short stacking energy: -127.414 Base-Backbone interact. energy: 2.637 local terms energy: -124.941333 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -34.019 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -416.403433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.403433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.117254 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.823 local terms energy: -109.008019 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 17.714 (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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -610.623325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991726 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.001 local terms energy: -168.366710 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -596.449373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605353 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.001 local terms energy: -164.346571 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -575.731427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313540 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.348 local terms energy: -153.445234 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.818 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -582.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.290849 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.004 local terms energy: -166.721338 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -572.088298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456730 (E_RNA) where: Base-Base interactions energy: -411.739 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.004 local terms energy: -160.713800 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.441 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -555.146351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.544055 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.006 local terms energy: -136.265171 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -46.875 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -521.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083366 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -139.642 Base-Backbone interact. energy: 1.379 local terms energy: -137.634550 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -528.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486639 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -150.110 Base-Backbone interact. energy: -1.334 local terms energy: -135.681340 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -451.359994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.359994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.568963 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -111.691 Base-Backbone interact. energy: 1.130 local terms energy: -124.549528 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -403.990797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.990797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.518059 (E_RNA) where: Base-Base interactions energy: -298.825 where: short stacking energy: -107.339 Base-Backbone interact. energy: -2.056 local terms energy: -114.637287 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 11.527 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -602.795976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.103786 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -166.848300 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -52.040 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -587.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951669 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.015 local terms energy: -147.931891 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -590.805586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990729 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.908841 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -579.583098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904287 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.003 local terms energy: -151.578994 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.703 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -586.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862400 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.004 local terms energy: -161.479399 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -51.141 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -561.461512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587336 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.752 local terms energy: -145.635269 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.593 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -508.216395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611552 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -136.293 Base-Backbone interact. energy: 0.949 local terms energy: -129.700087 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.376 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -487.676545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.521719 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -132.805 Base-Backbone interact. energy: -1.225 local terms energy: -127.335845 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.884 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: 153 Temperature: 1.300000 Total energy: -462.923181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.923181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.493881 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -116.031 Base-Backbone interact. energy: 1.791 local terms energy: -128.874100 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 3.571 (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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -423.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.629076 (E_RNA) where: Base-Base interactions energy: -318.645 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.589 local terms energy: -122.395712 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 17.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -605.374363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564995 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.002 local terms energy: -167.913412 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.662 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -588.299212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.299212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566324 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.241 local terms energy: -161.859167 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -590.746891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.906590 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.239 local terms energy: -162.022602 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -582.566427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.731464 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.100 local terms energy: -159.831603 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -578.915568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473135 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -149.911352 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -564.924998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946019 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.010 local terms energy: -149.697115 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -521.146994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064360 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -136.147 Base-Backbone interact. energy: 0.561 local terms energy: -141.775075 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -39.507 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.733800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.733800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.897026 (E_RNA) where: Base-Base interactions energy: -375.119 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.039 local terms energy: -143.739395 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.945 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -479.016022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.016022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.776520 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -132.077 Base-Backbone interact. energy: 0.621 local terms energy: -131.294187 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 4.760 (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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -407.587630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.587630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.168170 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -121.092 Base-Backbone interact. energy: 1.356 local terms energy: -111.854323 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 13.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566138 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -159.669786 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.512547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604230 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.008 local terms energy: -161.109165 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.523194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628109 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.069 local terms energy: -153.662007 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -591.476613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571095 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.041 local terms energy: -167.228893 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.395808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648758 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.011 local terms energy: -149.909239 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -50.867 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -571.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469536 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.003 local terms energy: -153.767927 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.277 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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -501.830458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.830458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.956778 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -146.168 Base-Backbone interact. energy: 1.886 local terms energy: -131.409516 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 4.126 (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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -499.258210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.258210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803131 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -133.775 Base-Backbone interact. energy: 2.024 local terms energy: -129.388799 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.032 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -507.015468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824597 (E_RNA) where: Base-Base interactions energy: -375.397 where: short stacking energy: -142.801 Base-Backbone interact. energy: -1.663 local terms energy: -130.764089 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -41.196 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: 155 Temperature: 1.350000 Total energy: -391.883406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.883406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.003289 (E_RNA) where: Base-Base interactions energy: -295.553 where: short stacking energy: -107.828 Base-Backbone interact. energy: 1.541 local terms energy: -114.990733 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 17.120 (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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -610.491093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.491093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.617425 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.000 local terms energy: -169.662887 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.190224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.190224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279718 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.000 local terms energy: -165.099686 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -585.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606558 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.000 local terms energy: -160.774861 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -571.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889250 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.099 local terms energy: -147.354354 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.824 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -574.720435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094344 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.123 local terms energy: -157.574250 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.775 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -579.103153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519696 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.283 local terms energy: -152.007976 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.398 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -502.588976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794309 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.707 local terms energy: -137.353115 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -496.310199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306424 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -132.098 Base-Backbone interact. energy: 0.518 local terms energy: -130.435720 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.283 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -513.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053585 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -136.989 Base-Backbone interact. energy: -1.129 local terms energy: -135.882653 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.168 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -419.664996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.664996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.644942 (E_RNA) where: Base-Base interactions energy: -313.198 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.880 local terms energy: -120.567109 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 14.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -608.566113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.566113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.834807 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -171.127322 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.919 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -592.632913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872925 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -155.168927 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.304 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -599.229069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618091 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -168.859338 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -584.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124611 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.008 local terms energy: -149.783423 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -563.441953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240225 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.030 local terms energy: -154.280206 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -526.268376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.153167 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -142.680 Base-Backbone interact. energy: 0.957 local terms energy: -135.760810 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.487389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998585 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.123 local terms energy: -159.177805 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -491.654113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.654113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.686749 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.132 local terms energy: -141.058002 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -497.553475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.553475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444784 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -137.832 Base-Backbone interact. energy: 2.685 local terms energy: -119.156533 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -39.726 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -420.251848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.251848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.588432 (E_RNA) where: Base-Base interactions energy: -332.764 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.334 local terms energy: -103.158324 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 15.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.923467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124910 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -167.760462 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -591.501654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702022 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.398 local terms energy: -157.306804 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685685 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.000 local terms energy: -168.211611 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -584.856875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959517 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.002 local terms energy: -149.404085 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -561.839055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279363 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.244 local terms energy: -150.675322 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -539.473889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.015295 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.489 local terms energy: -145.245346 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -569.812035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972578 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.000 local terms energy: -145.847202 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -469.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.621437 (E_RNA) where: Base-Base interactions energy: -342.281 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.621 local terms energy: -129.827862 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -503.407536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.407536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819195 (E_RNA) where: Base-Base interactions energy: -363.798 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.653 local terms energy: -139.368961 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -418.978500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.978500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.084787 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -125.291 Base-Backbone interact. energy: -0.168 local terms energy: -116.005847 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 17.106 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -600.572688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985223 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.916739 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -596.844116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094238 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.367791 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.268 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -595.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626412 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.006 local terms energy: -170.735868 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.033 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -586.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154532 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.124 local terms energy: -160.769561 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -552.861210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252481 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.018 local terms energy: -131.354678 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.401 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -573.384571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.384571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728381 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.002 local terms energy: -152.336590 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.519 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -519.827499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.827499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170584 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -139.085 Base-Backbone interact. energy: 0.700 local terms energy: -132.686871 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -496.018203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945585 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.089 local terms energy: -135.954906 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.376464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.376464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.682306 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -135.380 Base-Backbone interact. energy: 1.373 local terms energy: -123.116675 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -41.368 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -427.361415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.361415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596882 (E_RNA) where: Base-Base interactions energy: -332.866 where: short stacking energy: -128.769 Base-Backbone interact. energy: 2.240 local terms energy: -110.970303 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 14.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -602.677572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945970 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.042 local terms energy: -166.498046 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.288346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646314 (E_RNA) where: Base-Base interactions energy: -444.523 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -161.122695 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.629539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234748 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.003 local terms energy: -169.953101 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -51.339 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -576.003396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255785 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -146.649574 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.666072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962059 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.005 local terms energy: -150.994296 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -561.174330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994916 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.003 local terms energy: -153.915053 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -513.423492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.956280 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -143.955 Base-Backbone interact. energy: 1.804 local terms energy: -140.278144 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -501.914337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938281 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.096 local terms energy: -131.553008 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -412.460018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.460018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.473308 (E_RNA) where: Base-Base interactions energy: -318.048 where: short stacking energy: -112.137 Base-Backbone interact. energy: -1.204 local terms energy: -105.221179 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 12.013 (S_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: 160 Temperature: 1.350000 Total energy: -498.676816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615398 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -139.005 Base-Backbone interact. energy: 0.123 local terms energy: -127.235725 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -599.439563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631745 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.601956 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.868998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058628 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.006 local terms energy: -160.839844 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -584.737605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044889 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.044 local terms energy: -157.821980 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -49.811 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -579.853223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968478 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.000 local terms energy: -148.092088 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -564.826466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568122 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.239 local terms energy: -148.851131 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -552.830638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993003 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.001 local terms energy: -147.821659 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -524.716761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.716761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179066 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -140.960 Base-Backbone interact. energy: 0.917 local terms energy: -141.497337 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -490.472724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.472724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738986 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -134.634 Base-Backbone interact. energy: 2.469 local terms energy: -120.175222 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -444.946631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.946631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.952333 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -131.077 Base-Backbone interact. energy: 1.138 local terms energy: -125.574123 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 16.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -488.190574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.190574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484590 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.763 local terms energy: -122.903372 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -39.027 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.462991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714383 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.004 local terms energy: -167.856686 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -593.772222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985650 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.000 local terms energy: -170.296123 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -586.091570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.091570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352285 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.004 local terms energy: -165.430666 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -52.176 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -579.606413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994697 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.211 local terms energy: -154.241710 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -567.434154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708857 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.005 local terms energy: -155.522787 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -569.047797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244304 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.068176 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -506.717760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.717760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.729832 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -130.163 Base-Backbone interact. energy: 0.202 local terms energy: -134.671232 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -509.982665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.654340 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -132.635 Base-Backbone interact. energy: 2.309 local terms energy: -139.307048 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -498.254951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.245762 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.867 local terms energy: -127.942094 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -422.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.494764 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.580 local terms energy: -117.436088 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 18.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021215 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.000 local terms energy: -165.220276 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.715148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994122 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.010 local terms energy: -160.337884 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.997021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141927 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.000 local terms energy: -153.726867 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -571.539503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.539503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914185 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.157 local terms energy: -157.254533 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -573.462858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617858 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.004 local terms energy: -154.220013 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.100 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: 163 Temperature: 1.150000 Total energy: -574.951398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049315 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.001 local terms energy: -153.109738 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -503.555197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369004 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.761 local terms energy: -125.208022 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -514.876120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.876120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444270 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.995 local terms energy: -132.692889 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.925 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -498.055137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.055137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145444 (E_RNA) where: Base-Base interactions energy: -360.845 where: short stacking energy: -125.774 Base-Backbone interact. energy: 0.983 local terms energy: -140.283294 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -435.135341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.135341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.157199 (E_RNA) where: Base-Base interactions energy: -320.938 where: short stacking energy: -115.435 Base-Backbone interact. energy: -1.083 local terms energy: -131.136009 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 18.022 (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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -601.907880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010479 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -166.532859 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -599.616093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.862258 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.000 local terms energy: -167.151884 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -578.995153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.995153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198385 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.006 local terms energy: -154.212006 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -584.664417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136932 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.002 local terms energy: -156.453121 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -579.364034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.669148 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -151.276728 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -569.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531561 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.003 local terms energy: -146.898713 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -503.988398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203630 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -140.169 Base-Backbone interact. energy: 0.823 local terms energy: -134.991103 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -518.511082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016409 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -141.162 Base-Backbone interact. energy: 2.721 local terms energy: -134.816778 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -36.266 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -485.791384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050581 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -127.214 Base-Backbone interact. energy: 1.888 local terms energy: -128.143839 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -414.253907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.074372 (E_RNA) where: Base-Base interactions energy: -303.984 where: short stacking energy: -115.010 Base-Backbone interact. energy: 1.898 local terms energy: -129.987930 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 17.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -598.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039325 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -163.965750 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.995 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -600.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.701541 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.000 local terms energy: -169.484390 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.140 (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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -576.965965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.405764 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.078 local terms energy: -164.174677 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -583.620488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042475 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.713 local terms energy: -156.869493 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -581.682028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103692 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.000 local terms energy: -157.959347 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -575.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802873 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.001 local terms energy: -148.576564 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -50.001 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -509.899713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.899713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.686564 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -144.267 Base-Backbone interact. energy: 0.843 local terms energy: -138.122651 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.787 (S_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: 165 Temperature: 1.250000 Total energy: -499.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.734722 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -131.382 Base-Backbone interact. energy: 6.334 local terms energy: -133.203713 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -38.579 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: 165 Temperature: 1.300000 Total energy: -479.697495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616926 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.757 local terms energy: -128.251219 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 1.919 (S_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: 165 Temperature: 1.350000 Total energy: -411.087835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.087835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.569341 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -122.202 Base-Backbone interact. energy: 1.439 local terms energy: -113.718926 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 18.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.499261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774471 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.003 local terms energy: -162.361150 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -594.623266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947967 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.103979 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.955 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: 166 Temperature: 1.000000 Total energy: -580.305317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614365 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.003 local terms energy: -158.014442 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.309 (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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -578.776861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163992 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.000 local terms energy: -156.637590 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -574.033186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449686 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.002 local terms energy: -155.660951 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -50.477 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.740779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.870445 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.000 local terms energy: -158.188867 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -513.701274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.701274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.101606 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.185 local terms energy: -128.770867 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -502.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240456 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -143.987 Base-Backbone interact. energy: 0.987 local terms energy: -124.199539 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -497.861650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988011 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.269 local terms energy: -127.680567 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -417.164256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.164256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.094070 (E_RNA) where: Base-Base interactions energy: -315.095 where: short stacking energy: -124.448 Base-Backbone interact. energy: 0.494 local terms energy: -117.492706 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 14.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.254216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395496 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.002 local terms energy: -160.901498 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.000916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092398 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.004 local terms energy: -161.769669 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -591.623166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838180 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.522787 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.562 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -586.294289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482766 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -157.811859 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -577.282714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674507 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.000 local terms energy: -159.667690 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.467411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.467411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777243 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.005 local terms energy: -156.205716 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -509.844502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.844502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801208 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -134.065 Base-Backbone interact. energy: -1.408 local terms energy: -134.109940 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -511.229253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.943778 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -141.616 Base-Backbone interact. energy: 2.077 local terms energy: -133.152624 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -494.576471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193018 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -137.045 Base-Backbone interact. energy: 0.376 local terms energy: -136.832452 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -427.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.422533 (E_RNA) where: Base-Base interactions energy: -316.305 where: short stacking energy: -117.178 Base-Backbone interact. energy: 2.843 local terms energy: -126.960542 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -589.862511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012495 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.986590 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -586.070995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371481 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.013 local terms energy: -152.451428 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -602.369139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579156 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.000 local terms energy: -168.814364 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.334 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -578.501711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744543 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.021 local terms energy: -156.552247 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.836 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -571.106774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366811 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.002 local terms energy: -145.593612 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -560.543917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.543917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746381 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.001 local terms energy: -143.395462 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -514.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863106 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -145.286 Base-Backbone interact. energy: 1.003 local terms energy: -128.416549 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -40.449 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -507.783612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.124733 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.872 local terms energy: -114.955481 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -34.942 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -476.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.395440 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -130.346 Base-Backbone interact. energy: 3.503 local terms energy: -132.243589 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -436.942766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.942766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.672767 (E_RNA) where: Base-Base interactions energy: -320.170 where: short stacking energy: -121.110 Base-Backbone interact. energy: -1.104 local terms energy: -131.399029 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 15.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -591.352771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534629 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -160.118177 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -601.247194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301537 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -164.965795 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -591.025601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177767 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.029 local terms energy: -160.794582 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.256997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524225 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.003 local terms energy: -156.405275 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.956799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491085 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.000 local terms energy: -158.792019 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -565.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356803 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.000 local terms energy: -148.371100 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -519.786551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.786551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667431 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -134.574 Base-Backbone interact. energy: 1.448 local terms energy: -144.854124 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -40.769 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -517.287997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.287997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284142 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -132.880 Base-Backbone interact. energy: -1.860 local terms energy: -149.060833 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -41.351 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -484.163762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.041885 (E_RNA) where: Base-Base interactions energy: -355.322 where: short stacking energy: -136.591 Base-Backbone interact. energy: 0.260 local terms energy: -131.980399 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -426.040840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.040840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.790184 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.453 local terms energy: -126.699627 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 16.749 (S_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: 170 Temperature: 0.900000 Total energy: -594.036930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413561 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.003 local terms energy: -163.426546 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -589.299898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327806 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -158.283183 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.626822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237609 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.040251 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -579.762119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.762119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807742 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.007 local terms energy: -155.452462 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -579.096513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447664 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -157.959026 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -559.689177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975317 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.002 local terms energy: -143.130480 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.184 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -499.591224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.776844 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -137.900 Base-Backbone interact. energy: -1.505 local terms energy: -129.728996 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -509.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084604 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -138.034 Base-Backbone interact. energy: 1.218 local terms energy: -138.276766 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -431.054417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.054417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.518811 (E_RNA) where: Base-Base interactions energy: -319.535 where: short stacking energy: -125.654 Base-Backbone interact. energy: 0.925 local terms energy: -126.909230 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 14.464 (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: 170 Temperature: 1.350000 Total energy: -469.015651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.015651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.581386 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.407 local terms energy: -122.544654 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -595.998482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230242 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.002 local terms energy: -167.067290 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -586.233161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.419534 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.002 local terms energy: -159.210634 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.654372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665341 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.211 local terms energy: -158.974386 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -580.227551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408069 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.003 local terms energy: -156.005723 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -578.664499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916314 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.004 local terms energy: -157.183064 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -563.838409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.085956 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.166 local terms energy: -145.256743 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -529.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276304 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -147.468 Base-Backbone interact. energy: 6.997 local terms energy: -139.887999 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -40.309 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -502.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.242085 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -139.759 Base-Backbone interact. energy: 2.336 local terms energy: -135.851941 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 4.476 (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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -434.614042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.614042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.093978 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -115.485 Base-Backbone interact. energy: -1.661 local terms energy: -142.692797 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 16.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -480.177032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.177032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.801626 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -131.245 Base-Backbone interact. energy: 3.379 local terms energy: -130.908251 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -602.602431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926089 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.042 local terms energy: -168.181511 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -52.150 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.939805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268459 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.004 local terms energy: -152.583866 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -49.772 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: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.865422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228972 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.001 local terms energy: -166.117879 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.099 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -584.362430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663714 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.148 local terms energy: -156.046948 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -573.979946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396701 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.004 local terms energy: -150.994689 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.317794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348216 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.009 local terms energy: -144.645569 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -518.304256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.304256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.805198 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -139.963 Base-Backbone interact. energy: -1.241 local terms energy: -130.863021 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -40.621 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -502.894457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.894457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.241999 (E_RNA) where: Base-Base interactions energy: -359.327 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.468 local terms energy: -144.447237 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -484.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.129793 (E_RNA) where: Base-Base interactions energy: -351.386 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.109 local terms energy: -133.634924 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -409.546226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.546226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.580530 (E_RNA) where: Base-Base interactions energy: -304.338 where: short stacking energy: -116.207 Base-Backbone interact. energy: 1.502 local terms energy: -122.744124 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 16.034 (S_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: 173 Temperature: 0.900000 Total energy: -598.246563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332982 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.023 local terms energy: -162.251986 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.669 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -604.522218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.638559 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.002 local terms energy: -169.390282 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -582.958618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052041 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.002 local terms energy: -157.336335 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -578.590856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819937 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.007 local terms energy: -153.965747 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.480 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -588.309896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601032 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.008 local terms energy: -154.123484 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -564.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077475 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.281 local terms energy: -146.632708 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -527.748145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949182 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -143.978 Base-Backbone interact. energy: 0.939 local terms energy: -136.770085 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -503.993552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.993552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.479496 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -145.883 Base-Backbone interact. energy: 0.229 local terms energy: -118.173531 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -472.341400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439066 (E_RNA) where: Base-Base interactions energy: -343.845 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.819 local terms energy: -131.775588 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -391.758569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.823613 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -114.292 Base-Backbone interact. energy: -0.006 local terms energy: -105.867371 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 12.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.616124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086391 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.239 local terms energy: -165.625792 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -599.809835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297079 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.006 local terms energy: -160.611604 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -587.007432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238799 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.002 local terms energy: -155.105799 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.826 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -580.574453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706022 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.002 local terms energy: -160.050906 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.132 (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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435987 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.412 local terms energy: -157.135572 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -559.142858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568889 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.022 local terms energy: -156.453685 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -520.255389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.255389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760337 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.815 local terms energy: -144.774982 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -512.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080728 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -147.861 Base-Backbone interact. energy: 2.094 local terms energy: -124.459547 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -476.374474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.374474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.718267 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.595 local terms energy: -112.622338 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -34.757 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -425.179121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.179121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.450484 (E_RNA) where: Base-Base interactions energy: -315.054 where: short stacking energy: -116.756 Base-Backbone interact. energy: -2.632 local terms energy: -119.764208 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -606.395437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561174 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.001 local terms energy: -158.667495 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.165 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -588.272988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700696 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.001 local terms energy: -164.338610 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -587.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308962 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -167.913438 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.019 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -584.385206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605266 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.110744 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -583.305347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642112 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.708604 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.634639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.073869 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.029143 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -526.617304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.242034 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.882 local terms energy: -142.852362 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -488.479191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481897 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -131.297 Base-Backbone interact. energy: 0.667 local terms energy: -136.354871 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -503.308648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.308648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735512 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -137.000 Base-Backbone interact. energy: -1.083 local terms energy: -131.461387 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -412.521666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.521666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.432913 (E_RNA) where: Base-Base interactions energy: -315.112 where: short stacking energy: -117.141 Base-Backbone interact. energy: 1.296 local terms energy: -115.616694 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 16.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -598.547285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728543 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.002 local terms energy: -167.170558 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -595.845581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919153 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -169.790 Base-Backbone interact. energy: 0.176 local terms energy: -153.838053 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.347 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -578.743605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981845 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.012 local terms energy: -159.103729 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -585.760952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935943 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.045 local terms energy: -159.258883 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -576.221989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327639 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.402 local terms energy: -153.950814 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -567.241679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309341 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.122 local terms energy: -146.763169 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -531.471974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713218 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.584 local terms energy: -145.336316 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -40.248 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -487.279910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841687 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -131.087 Base-Backbone interact. energy: 0.558 local terms energy: -131.090006 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -503.346030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762519 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.550 local terms energy: -136.413312 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -418.057281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.057281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.509470 (E_RNA) where: Base-Base interactions energy: -327.522 where: short stacking energy: -119.498 Base-Backbone interact. energy: 1.261 local terms energy: -107.248118 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 15.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -601.292555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493895 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.011 local terms energy: -167.300151 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.584591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802426 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.004 local terms energy: -154.313394 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.670 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -589.540744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962328 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.099862 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -49.091 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.648588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750274 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.002 local terms energy: -152.301621 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -583.395454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635286 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.000 local terms energy: -153.720032 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -523.016046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.016046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713015 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -137.819 Base-Backbone interact. energy: 1.310 local terms energy: -145.466611 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -561.936310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198195 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.020 local terms energy: -151.918049 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.028 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -482.606940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.606940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659342 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.092 local terms energy: -119.562930 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -484.631995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451614 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -137.281 Base-Backbone interact. energy: 6.733 local terms energy: -132.620930 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 3.820 (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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -436.833434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.833434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.476273 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.810 local terms energy: -120.429031 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 18.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -605.963326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999520 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.001 local terms energy: -168.145182 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -592.933475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104459 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.241 local terms energy: -161.216259 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.100083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504411 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.001 local terms energy: -166.667214 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -578.338256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816134 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.004 local terms energy: -159.699091 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.305 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.313275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.313275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655429 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.003 local terms energy: -160.995266 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.260 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -529.375886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.375886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673434 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -141.979 Base-Backbone interact. energy: 0.050 local terms energy: -146.241976 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.298 (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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -560.181207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712639 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.005 local terms energy: -153.982384 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -491.430006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.430006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.727649 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -137.084 Base-Backbone interact. energy: 2.281 local terms energy: -138.418216 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 2.298 (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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -451.757839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.757839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.350247 (E_RNA) where: Base-Base interactions energy: -334.292 where: short stacking energy: -130.307 Base-Backbone interact. energy: 0.759 local terms energy: -132.817092 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 14.592 (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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -479.221620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.221620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.320392 (E_RNA) where: Base-Base interactions energy: -347.965 where: short stacking energy: -128.798 Base-Backbone interact. energy: -1.046 local terms energy: -136.309372 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -600.253415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513870 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.003 local terms energy: -177.649341 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -592.743096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849725 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.057 local terms energy: -163.072348 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -590.037494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.263893 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.001 local terms energy: -161.217958 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -580.562115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905733 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.000 local terms energy: -160.098619 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.007 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -567.521098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544749 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.015 local terms energy: -149.824345 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -48.868 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -558.162722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429539 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.004 local terms energy: -139.994246 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -50.311 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -511.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192540 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -140.001 Base-Backbone interact. energy: 1.626 local terms energy: -142.346019 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -471.347328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.347328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180491 (E_RNA) where: Base-Base interactions energy: -347.239 where: short stacking energy: -125.041 Base-Backbone interact. energy: 1.715 local terms energy: -129.656224 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 3.833 (S_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: 179 Temperature: 1.300000 Total energy: -457.745172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.745172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.769429 (E_RNA) where: Base-Base interactions energy: -350.591 where: short stacking energy: -124.169 Base-Backbone interact. energy: 5.509 local terms energy: -126.686825 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 14.024 (S_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: 179 Temperature: 1.350000 Total energy: -465.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.346100 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -124.301 Base-Backbone interact. energy: -0.515 local terms energy: -135.487629 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -598.347483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517596 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.042 local terms energy: -169.458034 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -591.122784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579975 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.290 local terms energy: -159.057672 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -599.279145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467985 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.031 local terms energy: -166.351680 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -588.251399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565172 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -164.913650 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -568.820533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.446315 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.268 local terms energy: -152.410657 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.606 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -548.118105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.118105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460770 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.001 local terms energy: -141.835139 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -485.743707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.750523 (E_RNA) where: Base-Base interactions energy: -355.481 where: short stacking energy: -127.366 Base-Backbone interact. energy: 1.035 local terms energy: -133.305010 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -515.945653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.533858 (E_RNA) where: Base-Base interactions energy: -379.841 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.333 local terms energy: -138.359826 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -473.933203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.933203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.919317 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.385 local terms energy: -135.013618 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -437.168611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.168611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.696382 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -118.643 Base-Backbone interact. energy: -1.482 local terms energy: -133.767263 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -601.945108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132186 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.007 local terms energy: -171.271803 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -594.118611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498762 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.079 local terms energy: -166.834040 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.809373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938325 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.014 local terms energy: -164.448750 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.698612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976939 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.003 local terms energy: -153.812621 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.809 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -580.760673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897471 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.003 local terms energy: -147.262930 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -561.691740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920522 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.001 local terms energy: -150.716147 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -491.517532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.517532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.586707 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -133.084 Base-Backbone interact. energy: 8.528 local terms energy: -134.787374 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.592 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -497.406894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.406894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889072 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.557 local terms energy: -124.026228 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -492.447437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.160075 (E_RNA) where: Base-Base interactions energy: -367.815 where: short stacking energy: -132.044 Base-Backbone interact. energy: 2.494 local terms energy: -127.838530 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -38.966 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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -425.835544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.835544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.858238 (E_RNA) where: Base-Base interactions energy: -325.803 where: short stacking energy: -120.123 Base-Backbone interact. energy: 0.533 local terms energy: -120.588443 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 20.023 (S_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: 182 Temperature: 0.900000 Total energy: -599.775989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875530 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.001 local terms energy: -161.037755 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.453927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723497 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.001 local terms energy: -169.620154 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651243 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.013 local terms energy: -159.759737 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.609 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: 182 Temperature: 1.050000 Total energy: -581.603100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074785 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.002 local terms energy: -160.879547 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -568.982309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140187 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.007 local terms energy: -156.430191 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -567.913528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193060 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.004 local terms energy: -152.861422 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -527.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757253 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -141.665 Base-Backbone interact. energy: 0.778 local terms energy: -142.955846 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -483.863256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.077694 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -135.177 Base-Backbone interact. energy: -1.042 local terms energy: -113.333872 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -508.153992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.459096 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -134.013 Base-Backbone interact. energy: 4.939 local terms energy: -136.099860 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -458.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.227474 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -129.710 Base-Backbone interact. energy: 0.673 local terms energy: -124.771690 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 14.178 (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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.243403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330257 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.051 local terms energy: -162.120489 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -595.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437226 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -158.713 Base-Backbone interact. energy: 0.007 local terms energy: -167.341330 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -587.956031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018993 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.124 local terms energy: -155.687279 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -50.195 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -582.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311336 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.006 local terms energy: -160.125127 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -576.416404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614864 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.005 local terms energy: -147.358782 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -566.356327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406130 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.004 local terms energy: -145.588850 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -526.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.394572 (E_RNA) where: Base-Base interactions energy: -383.102 where: short stacking energy: -141.232 Base-Backbone interact. energy: 1.731 local terms energy: -145.023030 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -504.225572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.225572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.141471 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -135.033 Base-Backbone interact. energy: 2.475 local terms energy: -137.710116 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -476.347857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.347857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941180 (E_RNA) where: Base-Base interactions energy: -355.824 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.257 local terms energy: -125.859928 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 5.593 (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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -435.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.232468 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -121.766 Base-Backbone interact. energy: -1.105 local terms energy: -113.014931 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -607.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168342 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.003 local terms energy: -170.940535 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -587.197917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293238 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.240 local terms energy: -159.404137 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.579488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104882 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.008 local terms energy: -164.833792 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -53.249 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -580.728923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158508 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.871338 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -566.952337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189311 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.001 local terms energy: -151.324458 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -571.384863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945624 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.018 local terms energy: -158.227177 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -51.642 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -498.523052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.523052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294475 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.428 local terms energy: -137.599603 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.755929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.755929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267878 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -134.085 Base-Backbone interact. energy: 0.282 local terms energy: -115.798797 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -473.977412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.977412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387467 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.545 local terms energy: -130.078621 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -35.967 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -442.455616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.455616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.934292 (E_RNA) where: Base-Base interactions energy: -334.622 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.681 local terms energy: -121.631600 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -33.388 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -597.035372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232729 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.002 local terms energy: -158.643531 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -599.864286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088005 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.003 local terms energy: -166.653147 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.605 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -591.780683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180634 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.322 local terms energy: -163.943241 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.554 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -583.749571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791649 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.089042 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.776 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -569.566135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747533 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.170 local terms energy: -151.245689 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -567.517064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767258 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.576 local terms energy: -148.898690 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -500.322811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.322811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.273454 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.467 local terms energy: -132.089679 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 6.951 (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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -508.816529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.816529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183277 (E_RNA) where: Base-Base interactions energy: -381.029 where: short stacking energy: -141.536 Base-Backbone interact. energy: 1.899 local terms energy: -131.053081 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -471.194866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.423882 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -131.254 Base-Backbone interact. energy: 0.394 local terms energy: -113.338367 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -436.228632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.228632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.233491 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -133.005 Base-Backbone interact. energy: -1.463 local terms energy: -120.614751 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 17.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -602.970883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198027 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.075 local terms energy: -161.745462 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -600.180784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355003 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.001 local terms energy: -168.035945 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.487 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.567803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812859 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.013 local terms energy: -160.302748 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -582.669099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051087 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.002 local terms energy: -156.567146 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -576.696201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242303 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.004 local terms energy: -157.218023 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.923 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -561.352854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.352854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502742 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -158.440 Base-Backbone interact. energy: 0.879 local terms energy: -152.127467 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.460 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -513.348660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.348660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.277315 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.064 local terms energy: -126.847196 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -510.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239308 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -144.240 Base-Backbone interact. energy: -1.078 local terms energy: -134.407779 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -42.374 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -486.236670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795128 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -133.811 Base-Backbone interact. energy: -0.409 local terms energy: -129.916814 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -445.983584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.983584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.364474 (E_RNA) where: Base-Base interactions energy: -338.887 where: short stacking energy: -131.803 Base-Backbone interact. energy: 1.508 local terms energy: -123.985801 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 15.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -619.121829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.121829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.351325 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.000 local terms energy: -178.753428 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -50.936 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -586.756119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073379 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.044 local terms energy: -155.390680 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -48.754 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.728445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.899622 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.003 local terms energy: -175.250501 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -578.065546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478226 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.042 local terms energy: -159.697047 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -568.800791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.977322 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.157 local terms energy: -149.410719 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -562.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614408 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.001 local terms energy: -154.512641 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -517.366466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710597 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.664 local terms energy: -127.501889 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -42.179 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -479.416608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.416608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.808123 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.118 local terms energy: -119.948388 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.392 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -488.731340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.731340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707957 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -130.982 Base-Backbone interact. energy: -1.484 local terms energy: -121.337653 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.856 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -422.741517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.741517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.110658 (E_RNA) where: Base-Base interactions energy: -310.338 where: short stacking energy: -113.111 Base-Backbone interact. energy: 0.818 local terms energy: -128.591114 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.318000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.318000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527843 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.244 local terms energy: -173.330123 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -50.568 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -599.482772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608208 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.001 local terms energy: -162.788734 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.837171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.837171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941698 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.005 local terms energy: -152.443938 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -587.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053692 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.044 local terms energy: -168.953642 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -568.297590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024036 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.041 local terms energy: -146.934018 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.288 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -570.975633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411097 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.003 local terms energy: -147.229653 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.808 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: 188 Temperature: 1.200000 Total energy: -514.378483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481734 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -139.407 Base-Backbone interact. energy: 0.043 local terms energy: -145.932811 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -493.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.122748 (E_RNA) where: Base-Base interactions energy: -360.797 where: short stacking energy: -134.661 Base-Backbone interact. energy: -1.331 local terms energy: -133.994891 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -501.005271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.005271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.479261 (E_RNA) where: Base-Base interactions energy: -365.419 where: short stacking energy: -137.456 Base-Backbone interact. energy: -1.466 local terms energy: -136.594519 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -408.006801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.006801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.772838 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -123.510 Base-Backbone interact. energy: 3.780 local terms energy: -112.780318 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.569464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653078 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.005 local terms energy: -169.608484 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.271 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: 189 Temperature: 0.950000 Total energy: -602.216722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448069 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.001 local terms energy: -163.553118 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -588.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320500 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.050 local terms energy: -160.562041 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -591.345639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588966 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.041 local terms energy: -162.357008 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.322 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: 189 Temperature: 1.100000 Total energy: -574.919160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998610 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.000 local terms energy: -153.579840 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -579.098335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.098335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270496 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.002 local terms energy: -150.975638 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -513.189495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604995 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -142.516 Base-Backbone interact. energy: -1.032 local terms energy: -136.672330 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.999 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -499.969443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.324247 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.039 local terms energy: -139.194722 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -490.576505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.576505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499407 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -135.360 Base-Backbone interact. energy: -1.142 local terms energy: -126.326433 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -420.818046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.818046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.962184 (E_RNA) where: Base-Base interactions energy: -310.152 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.728 local terms energy: -122.082864 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 12.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -605.598294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.740890 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -169.890830 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.665 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -600.695464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919307 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.177 local terms energy: -163.636565 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.208 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: 190 Temperature: 1.000000 Total energy: -592.761959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063854 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.000 local terms energy: -158.850415 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -586.606887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257560 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.124 local terms energy: -165.119696 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.070 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -593.814849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236414 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.002 local terms energy: -166.617135 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.238 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -563.467845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446875 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.002 local terms energy: -153.890722 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -513.291895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.291895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554288 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -139.102 Base-Backbone interact. energy: 0.168 local terms energy: -138.780030 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -507.964350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.582719 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.733 local terms energy: -133.778470 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -484.125103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.125103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218027 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.458 local terms energy: -123.194028 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -413.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.818943 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.455 local terms energy: -109.285079 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 12.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.872620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.872620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050022 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.003 local terms energy: -165.449211 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.559 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -592.191719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209520 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -156.421841 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.679 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -588.578882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870682 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -165.074 Base-Backbone interact. energy: 1.487 local terms energy: -158.438275 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270869 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -167.592 Base-Backbone interact. energy: 0.880 local terms energy: -152.414470 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -576.599189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734129 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.002 local terms energy: -152.652141 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -570.226991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.459555 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.002 local terms energy: -141.331023 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -485.351601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.351601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829363 (E_RNA) where: Base-Base interactions energy: -362.256 where: short stacking energy: -127.500 Base-Backbone interact. energy: 0.569 local terms energy: -127.476891 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -510.450337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.450337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.811905 (E_RNA) where: Base-Base interactions energy: -383.222 where: short stacking energy: -138.572 Base-Backbone interact. energy: 1.698 local terms energy: -129.287851 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -489.219340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.690233 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -135.967 Base-Backbone interact. energy: 2.612 local terms energy: -128.046846 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -404.652490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.652490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.991504 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.638 local terms energy: -101.142037 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -607.207273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367454 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.043 local terms energy: -171.408306 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -590.355695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830435 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.001 local terms energy: -166.632441 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.747721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.747721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193974 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -159.665155 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.339 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: 192 Temperature: 1.050000 Total energy: -572.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298725 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.004 local terms energy: -158.081547 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -48.905 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -579.283988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.283988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565671 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.206 local terms energy: -163.092313 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -579.969734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403570 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.341702 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -512.740385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.740385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930703 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -135.558 Base-Backbone interact. energy: 3.644 local terms energy: -140.408998 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -502.471600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.471600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.084633 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.418 local terms energy: -126.277591 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -473.910418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.910418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.778786 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.153 local terms energy: -129.954743 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -425.059806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.059806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.618498 (E_RNA) where: Base-Base interactions energy: -321.571 where: short stacking energy: -119.051 Base-Backbone interact. energy: -0.573 local terms energy: -117.473870 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.645847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767301 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.697 local terms energy: -166.720076 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.003 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -593.850902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200539 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.001 local terms energy: -162.494265 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -601.257219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470881 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.002 local terms energy: -160.222611 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -574.264422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.514864 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -163.834 Base-Backbone interact. energy: 0.378 local terms energy: -145.539139 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.825589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.001546 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.788650 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -568.389193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790352 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.003 local terms energy: -154.628695 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -512.051519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.051519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107765 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -140.373 Base-Backbone interact. energy: 0.804 local terms energy: -128.212218 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -40.125 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -506.390826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.390826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333027 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.885 local terms energy: -136.019309 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -487.583433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.583433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949932 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.093 local terms energy: -121.308423 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -433.213582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.213582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.588824 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -127.725 Base-Backbone interact. energy: 0.832 local terms energy: -125.809814 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -605.594316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772132 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.001 local terms energy: -167.650602 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.722933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976180 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.000 local terms energy: -165.187360 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.480 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: 194 Temperature: 1.000000 Total energy: -592.520620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740443 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.004 local terms energy: -160.517934 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -575.003510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195176 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.000 local terms energy: -154.076154 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.091433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381191 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.010 local terms energy: -157.753199 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.772 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.039221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.039221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664132 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -155.110639 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -521.992606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063205 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.475 local terms energy: -138.558436 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.616 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -510.202061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.202061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618371 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -151.441 Base-Backbone interact. energy: 0.949 local terms energy: -124.594001 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -420.607849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.607849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.332258 (E_RNA) where: Base-Base interactions energy: -299.154 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.717 local terms energy: -133.461197 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 12.724 (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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -473.223296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.223296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.598490 (E_RNA) where: Base-Base interactions energy: -352.423 where: short stacking energy: -124.288 Base-Backbone interact. energy: 4.156 local terms energy: -126.331266 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -34.730 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -602.671455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758295 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.125 local terms energy: -168.316649 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -602.481533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.975509 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.005 local terms energy: -174.966814 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246767 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.004 local terms energy: -155.767215 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -578.822190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034669 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -155.263 Base-Backbone interact. energy: 0.449 local terms energy: -161.563104 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568452 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.577 local terms energy: -155.746024 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -569.017456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342463 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.177 local terms energy: -149.874464 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.683844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.683844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.077908 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.056 local terms energy: -134.782644 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -423.147156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.147156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375820 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.173 local terms energy: -128.374986 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 17.229 (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: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -488.497210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.497210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.041239 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.779 local terms energy: -132.195847 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -473.896479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.257283 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.562 local terms energy: -138.499086 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.371679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551377 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -168.242417 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -50.386 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -593.745509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.745509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857857 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.005 local terms energy: -155.473012 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -580.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654135 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.008 local terms energy: -152.834827 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -584.785408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966476 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.035085 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -51.287 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -575.412340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811583 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.001 local terms energy: -152.323217 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -574.129944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252607 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.001 local terms energy: -154.185118 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -512.434307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.434307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305022 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -139.495 Base-Backbone interact. energy: 3.145 local terms energy: -133.184331 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -418.839815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.839815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.004735 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -111.966 Base-Backbone interact. energy: 0.955 local terms energy: -129.539693 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 16.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.858762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.695354 (E_RNA) where: Base-Base interactions energy: -363.310 where: short stacking energy: -132.138 Base-Backbone interact. energy: -1.642 local terms energy: -132.743606 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -38.041 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -470.137317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.137317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.479564 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -127.731 Base-Backbone interact. energy: 0.332 local terms energy: -125.442344 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -600.855829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235749 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.122 local terms energy: -167.548151 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -52.990 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.845115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188219 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.005 local terms energy: -155.316992 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -581.474054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619484 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.003 local terms energy: -152.873392 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.592368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942737 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.211 local terms energy: -155.427680 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.565077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865296 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.001 local terms energy: -152.287597 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -581.195836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523210 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.002 local terms energy: -154.064816 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.993 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -511.240125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613319 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -142.563 Base-Backbone interact. energy: 0.921 local terms energy: -138.324269 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -508.789710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.789710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177463 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -130.381 Base-Backbone interact. energy: -1.098 local terms energy: -133.492880 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -39.453 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -415.393460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.393460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.505252 (E_RNA) where: Base-Base interactions energy: -309.144 where: short stacking energy: -118.402 Base-Backbone interact. energy: 0.689 local terms energy: -123.049577 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 16.112 (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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -456.182904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.069046 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.221 local terms energy: -115.809566 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -597.820749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962228 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.004 local terms energy: -165.554138 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.117 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -592.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377382 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -161.304838 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.340 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.608467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951977 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.123 local terms energy: -155.223079 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -584.336765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.336765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746444 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.011 local terms energy: -155.356915 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -570.471504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624705 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.005 local terms energy: -151.642719 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -580.053794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250508 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -159.757405 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -506.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.961853 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.757 local terms energy: -123.299909 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 1.234 (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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -492.780957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.557556 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -126.470 Base-Backbone interact. energy: 0.479 local terms energy: -125.231350 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -470.403392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.403392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.936626 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.366 local terms energy: -118.543299 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 7.533 (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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -396.270946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.007137 (E_RNA) where: Base-Base interactions energy: -297.431 where: short stacking energy: -106.345 Base-Backbone interact. energy: -1.194 local terms energy: -114.381675 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -600.400211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.556984 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.803 local terms energy: -161.273949 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.640437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.640437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823597 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.002 local terms energy: -166.360038 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -51.512 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -585.216384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795367 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.002 local terms energy: -161.941408 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.638 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -580.185545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838009 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.014 local terms energy: -159.498664 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -573.643224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734267 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -145.831776 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -555.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228357 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.034 local terms energy: -157.855896 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -518.768235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.768235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207964 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.024 local terms energy: -130.353206 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -506.231035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.231035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830871 (E_RNA) where: Base-Base interactions energy: -375.388 where: short stacking energy: -147.099 Base-Backbone interact. energy: 1.847 local terms energy: -134.289757 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -507.429909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.429909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.993066 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.661 local terms energy: -136.686056 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -38.726 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -413.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.504059 (E_RNA) where: Base-Base interactions energy: -314.195 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.306 local terms energy: -115.002702 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 15.831 (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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733186 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.000 local terms energy: -171.510224 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -598.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504148 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.001 local terms energy: -164.217788 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.216 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -580.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162074 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.125 local terms energy: -152.242299 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -596.259388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538874 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.001 local terms energy: -165.867483 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.574 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: 200 Temperature: 1.100000 Total energy: -555.651730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066031 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.002 local terms energy: -140.275201 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -566.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619407 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -149.682091 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -514.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216308 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.251 local terms energy: -127.247854 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -511.961469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821381 (E_RNA) where: Base-Base interactions energy: -373.750 where: short stacking energy: -138.033 Base-Backbone interact. energy: -1.034 local terms energy: -138.036902 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.317 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -501.714928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.918085 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -135.307 Base-Backbone interact. energy: 2.508 local terms energy: -134.166846 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.044 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -423.515963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.852562 (E_RNA) where: Base-Base interactions energy: -307.196 where: short stacking energy: -119.582 Base-Backbone interact. energy: -2.083 local terms energy: -135.573765 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 21.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.436254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580083 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.005 local terms energy: -159.012147 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -47.546 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -586.496515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902379 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.000 local terms energy: -157.576907 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -589.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138580 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -157.615086 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -585.741371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846653 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.001 local terms energy: -161.581623 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -563.669077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.833827 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.002 local terms energy: -145.281572 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -559.840940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243062 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.001 local terms energy: -153.201060 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -500.375129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672700 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -139.165 Base-Backbone interact. energy: 4.904 local terms energy: -126.777010 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -503.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.813157 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -140.134 Base-Backbone interact. energy: 2.239 local terms energy: -130.494219 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -503.394587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.394587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022031 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -130.542 Base-Backbone interact. energy: 4.576 local terms energy: -132.090804 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -414.199207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.199207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.029756 (E_RNA) where: Base-Base interactions energy: -308.525 where: short stacking energy: -107.723 Base-Backbone interact. energy: 0.889 local terms energy: -120.393418 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 13.831 (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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -597.818575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871527 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -161.992543 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -591.167765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256847 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.002 local terms energy: -155.356356 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -590.689943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011316 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -163.060932 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -584.126728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287930 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.004 local terms energy: -154.397047 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -566.500241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629826 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.079 local terms energy: -155.832078 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.351 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -577.549885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784062 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.002 local terms energy: -159.115603 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -532.138922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.138922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464421 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -144.619 Base-Backbone interact. energy: 1.539 local terms energy: -138.186518 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -519.973869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833469 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.730 local terms energy: -131.136052 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.860 (S_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: 202 Temperature: 1.300000 Total energy: -435.825448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.825448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.829382 (E_RNA) where: Base-Base interactions energy: -344.267 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.044 local terms energy: -109.518730 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 18.004 (S_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: -485.606430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130509 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -138.985 Base-Backbone interact. energy: 2.382 local terms energy: -113.637085 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -39.453 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -597.594458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.594458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797083 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.001 local terms energy: -166.344292 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.397500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475655 (E_RNA) where: Base-Base interactions energy: -442.431 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.000 local terms energy: -158.371211 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -588.028265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298761 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -157.475308 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -584.970896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202113 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -162.579572 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -585.286000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636723 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.042 local terms energy: -160.067939 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -568.776887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359466 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.009 local terms energy: -157.291882 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -525.606856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347259 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -143.475 Base-Backbone interact. energy: 0.994 local terms energy: -138.816221 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -505.773574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.773574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.893090 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -135.912 Base-Backbone interact. energy: 0.113 local terms energy: -133.414781 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -440.732776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307194 (E_RNA) where: Base-Base interactions energy: -338.279 where: short stacking energy: -127.807 Base-Backbone interact. energy: 0.344 local terms energy: -115.372139 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 12.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -477.133943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.133943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010287 (E_RNA) where: Base-Base interactions energy: -354.944 where: short stacking energy: -131.136 Base-Backbone interact. energy: 3.900 local terms energy: -127.967158 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.876 (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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -610.190559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.190559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588570 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.703286 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -51.300 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -596.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260165 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.239 local terms energy: -159.614968 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.204347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421376 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.368476 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -581.377538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.377538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572989 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.290 local terms energy: -158.088525 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.753 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: 204 Temperature: 1.100000 Total energy: -575.168844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503471 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.001 local terms energy: -162.018230 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.465 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.700495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.700495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844569 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.193 local terms energy: -139.332551 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -513.870054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.611494 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.498 local terms energy: -130.242960 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -504.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.778709 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -147.560 Base-Backbone interact. energy: 1.494 local terms energy: -137.480019 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -491.494994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.494994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620651 (E_RNA) where: Base-Base interactions energy: -353.457 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.906 local terms energy: -138.257687 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -399.675562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.675562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770092 (E_RNA) where: Base-Base interactions energy: -293.369 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.964 local terms energy: -120.437278 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -603.687196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.687196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881822 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.000 local terms energy: -164.143085 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.927274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200246 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -160.997192 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.683 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -585.610322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701287 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.576 local terms energy: -162.580188 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -591.852209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971828 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.002 local terms energy: -165.447997 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -576.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789892 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.001 local terms energy: -153.462484 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.341 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -562.243562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.399260 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.413 local terms energy: -146.144764 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -519.747541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378521 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -138.545 Base-Backbone interact. energy: -2.320 local terms energy: -134.666745 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -506.265558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.128178 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -127.504 Base-Backbone interact. energy: 2.594 local terms energy: -137.979092 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -42.869 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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -498.181376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.236740 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -136.229 Base-Backbone interact. energy: 0.441 local terms energy: -132.022986 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -38.442 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -393.814995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.814995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726785 (E_RNA) where: Base-Base interactions energy: -311.328 where: short stacking energy: -116.180 Base-Backbone interact. energy: 0.476 local terms energy: -106.874815 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 23.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -598.364958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745022 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.002 local terms energy: -159.830860 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -49.167 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.053961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661916 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.123 local terms energy: -168.084361 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -588.726239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.726239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.865411 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.003 local terms energy: -159.519890 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -577.088014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275431 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.004 local terms energy: -162.084683 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.266 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.935626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066712 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.289 local terms energy: -150.095087 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -572.422968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986870 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.001 local terms energy: -161.639177 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -519.009941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.009941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831039 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -139.406 Base-Backbone interact. energy: 1.807 local terms energy: -149.377363 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -39.232 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -515.109752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.109752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.513424 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -133.399 Base-Backbone interact. energy: -1.831 local terms energy: -129.547041 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.480 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -500.429967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777243 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -140.429 Base-Backbone interact. energy: 0.327 local terms energy: -127.706184 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -422.767177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.767177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.972875 (E_RNA) where: Base-Base interactions energy: -324.771 where: short stacking energy: -117.856 Base-Backbone interact. energy: 0.655 local terms energy: -112.856781 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -593.662002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025009 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -163.217 Base-Backbone interact. energy: 0.381 local terms energy: -163.163946 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.519 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.094398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219520 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.006 local terms energy: -162.786851 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -598.034021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243246 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.003 local terms energy: -171.179653 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -571.997343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.997343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056374 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.002 local terms energy: -152.307195 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.920138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004322 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.001 local terms energy: -145.813283 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -570.333547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382805 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.002 local terms energy: -145.467969 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -510.159451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417231 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.619 local terms energy: -141.761451 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -507.525613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.383724 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.559 local terms energy: -126.702443 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -37.796 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -491.199239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.199239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181112 (E_RNA) where: Base-Base interactions energy: -363.710 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.353 local terms energy: -130.117732 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 2.982 (S_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: 207 Temperature: 1.350000 Total energy: -405.019179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.019179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.970837 (E_RNA) where: Base-Base interactions energy: -302.830 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.161 local terms energy: -116.980257 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 14.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -601.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633109 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.003 local terms energy: -164.604847 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -600.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960438 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.637245 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -595.017223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224366 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.003 local terms energy: -170.587624 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.217776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324859 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.001 local terms energy: -156.702968 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.625916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778993 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.042 local terms energy: -157.045860 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -568.310958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469964 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.042 local terms energy: -149.261349 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -498.241625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405917 (E_RNA) where: Base-Base interactions energy: -360.201 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.320 local terms energy: -140.885106 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -493.563194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089630 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.546 local terms energy: -123.169810 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -37.846 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: 208 Temperature: 1.300000 Total energy: -497.882272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.882272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.253170 (E_RNA) where: Base-Base interactions energy: -366.870 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.657 local terms energy: -130.725303 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -420.640662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.640662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.250080 (E_RNA) where: Base-Base interactions energy: -323.787 where: short stacking energy: -120.307 Base-Backbone interact. energy: 0.430 local terms energy: -115.892831 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 18.609 (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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.238615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530277 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.004 local terms energy: -165.640367 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -52.420 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -595.459883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809986 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.165 local terms energy: -161.930568 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -594.124421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.124421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299883 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.920158 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -593.586555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813679 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.137 local terms energy: -164.935136 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -561.358479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716215 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.005 local terms energy: -142.397721 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -522.651127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.651127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911441 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.221 local terms energy: -130.931574 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -38.768 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -564.208502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564026 (E_RNA) where: Base-Base interactions energy: -421.485 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.001 local terms energy: -143.078098 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.998 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -504.871232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.062718 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.442 local terms energy: -135.714862 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -490.886623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556630 (E_RNA) where: Base-Base interactions energy: -363.473 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.493 local terms energy: -129.590992 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -431.501174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.501174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.181302 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -132.193 Base-Backbone interact. energy: 0.477 local terms energy: -130.751761 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 20.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.694964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884011 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.743 local terms energy: -157.312036 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -599.714972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850542 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.003 local terms energy: -167.419281 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.934 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: 210 Temperature: 1.000000 Total energy: -592.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645072 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.315 local terms energy: -165.505057 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.487 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -586.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608029 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.043 local terms energy: -162.392115 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -542.780612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.780612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978421 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -144.409 Base-Backbone interact. energy: 0.368 local terms energy: -146.244312 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -549.898705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373282 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.014 local terms energy: -146.642973 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -44.384 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -558.667640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256326 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -136.357125 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.720 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -522.296224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.569655 (E_RNA) where: Base-Base interactions energy: -388.257 where: short stacking energy: -150.319 Base-Backbone interact. energy: -1.643 local terms energy: -133.669474 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -434.003550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.003550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.017936 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.047 local terms energy: -124.186526 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -478.834907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.834907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.331856 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.532 local terms energy: -137.621441 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -607.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271531 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.003 local terms energy: -170.738091 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.837 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -608.932566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468764 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.001 local terms energy: -171.153985 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -51.297 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.496769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588066 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.002 local terms energy: -156.843748 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -532.571904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897413 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.450 local terms energy: -137.129205 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -39.802 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -579.311936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596035 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.128 local terms energy: -161.978060 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -48.569 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -565.909625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208616 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.240 local terms energy: -153.914889 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.729 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -558.930442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.930442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.242051 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.002 local terms energy: -143.544724 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.224 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -527.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849707 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -133.727 Base-Backbone interact. energy: 1.125 local terms energy: -154.415149 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -442.297548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322154 (E_RNA) where: Base-Base interactions energy: -320.171 where: short stacking energy: -123.906 Base-Backbone interact. energy: 3.303 local terms energy: -143.110605 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 17.025 (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: 211 Temperature: 1.350000 Total energy: -491.358070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.541489 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -130.445 Base-Backbone interact. energy: 0.660 local terms energy: -132.848859 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978280 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.001 local terms energy: -167.156600 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176584 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.127 local terms energy: -168.816678 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -538.378257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062826 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -147.692 Base-Backbone interact. energy: 3.384 local terms energy: -142.883586 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -36.184 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.914718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.914718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067260 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.758 local terms energy: -148.199773 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -576.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026121 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.001 local terms energy: -151.269245 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.823 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -582.519234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736125 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.004 local terms energy: -153.421658 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.598 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -523.771791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.771791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.535448 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -146.447 Base-Backbone interact. energy: 0.412 local terms energy: -134.329158 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -544.728932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911190 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.002 local terms energy: -139.765893 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -489.038296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.038296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931527 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -133.363 Base-Backbone interact. energy: 0.864 local terms energy: -113.521647 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -413.820295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.820295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.200469 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -110.885 Base-Backbone interact. energy: -1.514 local terms energy: -116.551244 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 15.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.538230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680369 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.001 local terms energy: -170.905147 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.131 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -597.043327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167262 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.290 local terms energy: -161.759146 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.933 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -542.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093886 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.615 local terms energy: -139.488735 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.047 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -587.746713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261424 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.001 local terms energy: -164.499410 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -573.921174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002309 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.000 local terms energy: -161.924058 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -571.716844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842554 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.043 local terms energy: -152.415893 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.763 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -514.685019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036184 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.428 local terms energy: -126.435989 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -541.227143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521804 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.002 local terms energy: -130.781777 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -477.813286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.813286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426524 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -124.469 Base-Backbone interact. energy: 3.994 local terms energy: -138.146634 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 4.613 (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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -425.354352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.091720 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.631 local terms energy: -122.114839 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -605.690100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.690100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869508 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.001 local terms energy: -169.879778 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -598.496051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636238 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.013 local terms energy: -167.672849 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -593.977624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180159 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.000 local terms energy: -162.217975 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -538.416007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.416007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646833 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -143.784 Base-Backbone interact. energy: -1.151 local terms energy: -141.967603 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -581.470466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153836 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.002 local terms energy: -152.115380 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -561.967853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212303 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.157 local terms energy: -152.476651 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -557.902352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.902352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136237 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.001 local terms energy: -144.581218 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.468 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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.068509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929003 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -135.343 Base-Backbone interact. energy: 1.197 local terms energy: -130.162746 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -39.591 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -494.695829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.695829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.766962 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.851 local terms energy: -143.508949 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -423.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.370304 (E_RNA) where: Base-Base interactions energy: -324.981 where: short stacking energy: -101.443 Base-Backbone interact. energy: 3.849 local terms energy: -114.273078 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.291786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448650 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.001 local terms energy: -163.584976 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -586.278702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478720 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -152.236770 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556776 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.238 local terms energy: -162.479261 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -589.496045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956164 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.024 local terms energy: -158.627092 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.704 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -528.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.570297 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -143.761 Base-Backbone interact. energy: 1.222 local terms energy: -141.684442 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -570.474661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830273 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.212 local terms energy: -165.808844 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -547.812318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.101864 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.592 local terms energy: -132.411709 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -505.835505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859108 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -143.185 Base-Backbone interact. energy: 3.021 local terms energy: -136.563193 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -503.007202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984297 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.446 local terms energy: -132.465009 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.358 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -410.951869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.951869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.212293 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.245 local terms energy: -107.171842 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 4.260 (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: 216 Temperature: 0.900000 Total energy: -590.781402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898726 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.005 local terms energy: -158.206247 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.030889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207230 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.001 local terms energy: -151.734599 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -591.948058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037462 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.027 local terms energy: -167.406673 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -586.871897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.871897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242143 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.001 local terms energy: -159.912916 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -566.019119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154591 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.586429 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -530.118685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.118685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596625 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -137.738 Base-Backbone interact. energy: -1.233 local terms energy: -135.893552 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -40.354 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -561.372548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725160 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.168 local terms energy: -153.225379 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.090 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -478.175229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792677 (E_RNA) where: Base-Base interactions energy: -350.285 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.582 local terms energy: -130.925656 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -504.552196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.552196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.646423 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -140.192 Base-Backbone interact. energy: 4.675 local terms energy: -135.541006 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -39.194 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -409.081147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.081147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.917009 (E_RNA) where: Base-Base interactions energy: -314.426 where: short stacking energy: -113.053 Base-Backbone interact. energy: 0.755 local terms energy: -101.338458 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -598.815415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111842 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.000 local terms energy: -157.873228 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.284 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.087946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157220 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.001 local terms energy: -169.259070 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -584.976192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206075 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.003 local terms energy: -160.492967 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.707019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959125 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.159 local terms energy: -161.397135 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -565.054556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224147 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.002 local terms energy: -135.078376 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.170 (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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -551.051122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331046 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.023 local terms energy: -143.115061 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -526.548510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784232 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.161 local terms energy: -131.144521 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -518.086628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.959045 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -138.322 Base-Backbone interact. energy: 2.284 local terms energy: -137.288105 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.749 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -483.453111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196089 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.062 local terms energy: -117.633844 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.743 (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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -426.719621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.719621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.084071 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -117.618 Base-Backbone interact. energy: 2.849 local terms energy: -111.651239 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.156682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342741 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -164.611937 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.219 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: 218 Temperature: 0.950000 Total energy: -595.791835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113159 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.001 local terms energy: -154.869007 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.744 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -590.150453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671769 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.925089 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.390 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.690276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.903828 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.415 local terms energy: -155.769619 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -574.915842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.138536 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.001 local terms energy: -155.348467 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -559.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723303 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.398 local terms energy: -143.548016 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -523.424656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.424656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.525891 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -145.632 Base-Backbone interact. energy: 1.453 local terms energy: -142.842109 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -500.283044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717258 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -135.951 Base-Backbone interact. energy: 1.272 local terms energy: -136.266335 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -446.945574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.945574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.893095 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.312 local terms energy: -122.897816 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -491.395833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.208100 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -125.015 Base-Backbone interact. energy: 2.859 local terms energy: -134.953870 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -604.615545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765575 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.002 local terms energy: -165.230617 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -596.128136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257409 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.724425 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.546348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858769 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.007 local terms energy: -165.898919 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.388 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -584.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771582 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.001 local terms energy: -153.220591 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -569.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680768 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.002 local terms energy: -159.937602 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -526.870533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.207060 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -144.310 Base-Backbone interact. energy: 4.053 local terms energy: -138.167942 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -569.313894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618899 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.128 local terms energy: -150.031586 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -516.581352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470488 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -144.288 Base-Backbone interact. energy: -1.147 local terms energy: -142.292080 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -416.385896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.385896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.370473 (E_RNA) where: Base-Base interactions energy: -311.499 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.185 local terms energy: -114.686682 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 9.985 (S_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: -460.577050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.577050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.334038 (E_RNA) where: Base-Base interactions energy: -342.188 where: short stacking energy: -127.034 Base-Backbone interact. energy: 0.076 local terms energy: -121.221501 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -604.411874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800148 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.001 local terms energy: -169.911641 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -51.455 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.273897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434207 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.464062 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.357 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -586.521445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635459 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.124 local terms energy: -152.610864 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.885 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: 220 Temperature: 1.050000 Total energy: -582.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211047 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.001 local terms energy: -155.641956 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -579.547832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903225 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.018 local terms energy: -153.613420 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.230 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -533.062664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.062664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533774 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -145.222 Base-Backbone interact. energy: 1.832 local terms energy: -132.379823 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -561.886049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.174016 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.006 local terms energy: -148.427498 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.456 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -500.698632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116142 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.905 local terms energy: -130.103311 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -470.711382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.711382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.380050 (E_RNA) where: Base-Base interactions energy: -350.834 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.884 local terms energy: -120.661659 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -414.042890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.042890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.003061 (E_RNA) where: Base-Base interactions energy: -299.665 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.395 local terms energy: -119.943261 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 5.960 (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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -598.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434458 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.000 local terms energy: -158.051650 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.530123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805974 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.005 local terms energy: -156.222640 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.464 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.112380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390108 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.000 local terms energy: -162.195779 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -582.792028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868568 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.009 local terms energy: -162.422488 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -574.248453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695317 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.001 local terms energy: -157.985604 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -45.973 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: 221 Temperature: 1.150000 Total energy: -564.986712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282670 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -158.896 Base-Backbone interact. energy: 0.086 local terms energy: -149.293866 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -529.434219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039550 (E_RNA) where: Base-Base interactions energy: -385.820 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.650 local terms energy: -143.569927 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -486.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336220 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -133.110 Base-Backbone interact. energy: 1.345 local terms energy: -125.197811 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -491.807020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.985279 (E_RNA) where: Base-Base interactions energy: -364.221 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.761 local terms energy: -128.004086 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.140 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -423.345983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.345983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884596 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -115.217 Base-Backbone interact. energy: -1.327 local terms energy: -118.316418 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.304072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428113 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.000 local terms energy: -170.248183 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -51.533 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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.777345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905232 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.030 local terms energy: -163.183261 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.950 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.601989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034795 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.004 local terms energy: -160.994015 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -53.261 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -585.009285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427040 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.588 local terms energy: -160.155672 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -578.308834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573980 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.001 local terms energy: -153.125846 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -575.012979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145813 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.002 local terms energy: -151.964379 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -504.202903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.202903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661595 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -134.806 Base-Backbone interact. energy: 2.534 local terms energy: -139.956494 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -513.940478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486386 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -142.191 Base-Backbone interact. energy: 2.945 local terms energy: -120.300496 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -503.022082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.022082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436708 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.220 local terms energy: -132.673377 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -414.563564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.563564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.003331 (E_RNA) where: Base-Base interactions energy: -302.522 where: short stacking energy: -112.614 Base-Backbone interact. energy: 0.722 local terms energy: -126.317604 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 13.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.350448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486040 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.289 local terms energy: -168.130923 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -592.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.916788 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.239 local terms energy: -157.705745 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -599.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637760 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.240 local terms energy: -165.550801 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -578.116231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391941 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.003 local terms energy: -157.712048 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.353209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521033 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.351393 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -572.155999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318888 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.001 local terms energy: -155.109022 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.841 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -518.116719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.116719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.617444 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -140.790 Base-Backbone interact. energy: 0.146 local terms energy: -145.162633 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 2.501 (S_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: 223 Temperature: 1.250000 Total energy: -519.613340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.613340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056701 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.063 local terms energy: -140.164020 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -44.170 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: 223 Temperature: 1.300000 Total energy: -501.267660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.267660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843738 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.706 local terms energy: -119.471945 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 2.576 (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: 223 Temperature: 1.350000 Total energy: -426.649220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.649220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.033065 (E_RNA) where: Base-Base interactions energy: -320.785 where: short stacking energy: -116.956 Base-Backbone interact. energy: 3.301 local terms energy: -112.549241 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -31.553 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -598.682078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145627 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.000 local terms energy: -167.834125 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -51.035 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -599.402359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747256 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.002 local terms energy: -161.557034 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.461 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -596.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103528 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.002 local terms energy: -163.558739 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -579.030984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558691 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.003 local terms energy: -157.585412 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.793 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -566.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461094 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.022 local terms energy: -159.270139 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -582.754179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962724 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -154.605782 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.864 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -518.478977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856243 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.902 local terms energy: -140.015320 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -497.857973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.857973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711696 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -133.986 Base-Backbone interact. energy: 3.843 local terms energy: -135.451003 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -410.561717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.561717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.819070 (E_RNA) where: Base-Base interactions energy: -300.654 where: short stacking energy: -101.612 Base-Backbone interact. energy: 0.514 local terms energy: -115.679199 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -28.199 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -504.812460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.286705 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.865 local terms energy: -130.009523 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.016 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -604.220702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484215 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.166 local terms energy: -169.812198 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.440 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249240 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.042 local terms energy: -167.573313 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -52.706 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885553 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.001 local terms energy: -154.976705 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -583.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355159 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -165.092 Base-Backbone interact. energy: 0.316 local terms energy: -151.434069 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.196169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451239 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -145.583807 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -570.822436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025385 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -141.428522 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -523.301353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.301353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979426 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -139.916 Base-Backbone interact. energy: 2.294 local terms energy: -142.103289 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -39.017 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -502.128035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.809334 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.415 local terms energy: -123.703056 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -402.966567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.966567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744384 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -111.033 Base-Backbone interact. energy: -1.978 local terms energy: -110.692357 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -498.306164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.117319 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -121.662 Base-Backbone interact. energy: -1.307 local terms energy: -128.436507 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -39.116 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -595.499417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616676 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.026794 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -592.030641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070052 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.000 local terms energy: -157.834140 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -589.126155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163373 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.046 local terms energy: -158.416254 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.684585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972868 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.395355 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -569.135934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238947 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -147.537260 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -566.192631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.250792 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.002 local terms energy: -148.574033 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -500.077015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.419150 (E_RNA) where: Base-Base interactions energy: -359.181 where: short stacking energy: -131.217 Base-Backbone interact. energy: -2.091 local terms energy: -140.185099 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -516.031341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472505 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -138.857 Base-Backbone interact. energy: -1.448 local terms energy: -129.210530 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -40.524 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -500.024222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.507895 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.974 local terms energy: -123.300633 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.955 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -375.386601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.386601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.404233 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -98.096 Base-Backbone interact. energy: -1.105 local terms energy: -113.735155 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 6.018 (S_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: 227 Temperature: 0.900000 Total energy: -608.292764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292764 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.000 local terms energy: -168.368006 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -585.983997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.983997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188993 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -160.109 Base-Backbone interact. energy: 0.914 local terms energy: -160.689166 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -586.209649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565952 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.002 local terms energy: -164.571098 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -581.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959539 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.000 local terms energy: -154.070977 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -569.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511634 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.241 local terms energy: -150.216507 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -567.219860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456344 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.001 local terms energy: -149.755221 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -526.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.710049 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.652 local terms energy: -137.654291 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -521.079981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.079981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180106 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.042 local terms energy: -133.847034 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -38.138 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: 227 Temperature: 1.300000 Total energy: -505.383366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.383366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882486 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -141.329 Base-Backbone interact. energy: 2.381 local terms energy: -128.011018 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -41.606 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -398.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.486589 (E_RNA) where: Base-Base interactions energy: -293.812 where: short stacking energy: -110.268 Base-Backbone interact. energy: 0.503 local terms energy: -116.437139 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.003102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171599 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.001 local terms energy: -174.007192 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -52.455 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -588.540592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830028 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.094331 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -585.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462201 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.370 local terms energy: -163.453969 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -574.469629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696151 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -150.293063 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -563.396187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.396187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561197 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.125 local terms energy: -145.734302 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -576.089911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171046 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.238 local terms energy: -148.922032 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -516.632458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053532 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -138.448 Base-Backbone interact. energy: -1.075 local terms energy: -137.991051 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.188 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -508.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581008 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.514 local terms energy: -132.267952 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -514.164294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.164294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717031 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -139.763 Base-Backbone interact. energy: 2.976 local terms energy: -136.658669 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -403.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.577222 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -104.066 Base-Backbone interact. energy: 1.093 local terms energy: -118.972998 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.730645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906280 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.947525 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -596.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452630 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -165.146808 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.314 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -581.211859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623495 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.004 local terms energy: -150.203530 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.842 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: 229 Temperature: 1.050000 Total energy: -581.989845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.061023 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.042 local terms energy: -155.890963 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -569.065915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472896 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.001 local terms energy: -146.884172 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.459 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -580.333740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657982 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.003 local terms energy: -159.823161 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -515.781700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.781700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281746 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -143.788 Base-Backbone interact. energy: 3.490 local terms energy: -127.582558 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -514.685285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.685285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404762 (E_RNA) where: Base-Base interactions energy: -385.271 where: short stacking energy: -148.271 Base-Backbone interact. energy: 3.480 local terms energy: -133.613310 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -493.095425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431074 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.257 local terms energy: -131.973290 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 2.336 (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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -366.325595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.224552 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.450 local terms energy: -114.607153 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.120612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436385 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -168.819140 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -594.712541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337942 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.001 local terms energy: -160.070957 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.864520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076901 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -154.646202 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.775 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: 230 Temperature: 1.050000 Total energy: -581.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343016 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.280 local terms energy: -154.464752 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -579.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194247 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.042 local terms energy: -154.261490 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -564.947289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367550 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.765 local terms energy: -164.555169 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -527.942997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944488 (E_RNA) where: Base-Base interactions energy: -378.492 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.647 local terms energy: -149.805732 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -500.029067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.604405 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -141.526 Base-Backbone interact. energy: 2.031 local terms energy: -119.291498 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -36.422 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -489.025799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.025799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655085 (E_RNA) where: Base-Base interactions energy: -357.465 where: short stacking energy: -134.640 Base-Backbone interact. energy: 0.244 local terms energy: -133.434088 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -383.612379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.612379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.554579 (E_RNA) where: Base-Base interactions energy: -281.721 where: short stacking energy: -102.283 Base-Backbone interact. energy: -0.875 local terms energy: -116.958113 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 15.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.334472 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.000 local terms energy: -168.968617 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.245 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -586.467671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819489 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.208520 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.980838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097454 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.000 local terms energy: -162.990316 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -579.053998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152885 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.001 local terms energy: -151.638433 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -585.396272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.592036 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.002 local terms energy: -156.798682 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -556.824355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053767 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.006 local terms energy: -148.529079 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -546.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.896754 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.883 local terms energy: -132.882995 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -498.554002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.554002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.236313 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.022 local terms energy: -140.412319 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -488.824562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.950962 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -127.705 Base-Backbone interact. energy: 2.343 local terms energy: -134.171133 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -361.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.184641 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -101.258 Base-Backbone interact. energy: 4.620 local terms energy: -115.471469 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 15.442 (S_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: 232 Temperature: 0.900000 Total energy: -583.363511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.584538 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.009 local terms energy: -152.871777 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.957807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300218 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.122 local terms energy: -169.443250 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -578.982518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275050 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.035 local terms energy: -158.842451 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.782 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -582.154765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.154765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416963 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.293 local terms energy: -163.787917 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -568.938942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.938942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563619 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.009 local terms energy: -155.856032 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -575.912774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.912774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233611 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.001 local terms energy: -154.260646 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.099 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: 232 Temperature: 1.200000 Total energy: -520.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451652 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.662 local terms energy: -146.049116 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -499.940423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955192 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.588 local terms energy: -141.194212 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -490.980609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335733 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.008 local terms energy: -124.854739 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -419.004230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.004230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.896729 (E_RNA) where: Base-Base interactions energy: -309.645 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.586 local terms energy: -114.665174 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -593.776996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981110 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.002 local terms energy: -160.823569 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -595.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008056 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.003 local terms energy: -163.685459 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -50.939 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: 233 Temperature: 1.000000 Total energy: -582.015426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493284 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -161.468 Base-Backbone interact. energy: 0.029 local terms energy: -162.022263 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.928746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152309 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.002 local terms energy: -155.141924 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -577.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380603 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -158.638419 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -577.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938840 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.041 local terms energy: -147.631835 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -505.424345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.424345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.509809 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.377 local terms energy: -141.155322 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 6.085 (S_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: 233 Temperature: 1.250000 Total energy: -503.828612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527129 (E_RNA) where: Base-Base interactions energy: -369.732 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.670 local terms energy: -134.124681 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -478.995462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.995462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502621 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -134.827 Base-Backbone interact. energy: 1.866 local terms energy: -124.101389 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -424.490940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.490940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.994443 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.674 local terms energy: -121.846310 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -596.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346527 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.001 local terms energy: -163.237603 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.418859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568275 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.012 local terms energy: -162.918165 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -578.710845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791363 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -160.907 Base-Backbone interact. energy: 0.339 local terms energy: -153.280281 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -582.679214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766051 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.000 local terms energy: -160.289549 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.788 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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -584.677328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992041 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.004 local terms energy: -154.797104 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -47.046 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -575.243846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.530962 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.247 local terms energy: -160.486067 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -509.296620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811483 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -134.863 Base-Backbone interact. energy: 1.953 local terms energy: -139.527336 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -510.608389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.608389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826686 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -141.244 Base-Backbone interact. energy: 1.468 local terms energy: -138.646764 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 3.218 (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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -473.604084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.604084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655541 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -128.377 Base-Backbone interact. energy: 4.723 local terms energy: -120.080780 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 2.051 (S_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: 234 Temperature: 1.350000 Total energy: -436.770242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.770242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362885 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.631 local terms energy: -115.508523 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -600.182707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443010 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -164.838488 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -591.067444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162277 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.005 local terms energy: -165.487042 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.686 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -589.698273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.698273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070167 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -157.481124 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -578.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259979 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.001 local terms energy: -147.806947 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.493 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -573.688829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.114815 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.002 local terms energy: -152.542682 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -569.173539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.173539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611657 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.159 local terms energy: -155.419376 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.024 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -513.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.660254 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -136.572 Base-Backbone interact. energy: 2.300 local terms energy: -136.607180 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -40.512 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -490.349114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.349114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537514 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.062 local terms energy: -127.164935 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -494.997922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.997922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.386948 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.372 local terms energy: -126.345046 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -420.143814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.143814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.389938 (E_RNA) where: Base-Base interactions energy: -312.577 where: short stacking energy: -112.961 Base-Backbone interact. energy: 2.187 local terms energy: -127.999058 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 18.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -604.548007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816430 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.004 local terms energy: -167.628420 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.042 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -604.198569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309736 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.001 local terms energy: -164.609865 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -585.730445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978429 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.005 local terms energy: -159.054912 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.463 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.994256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189675 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.030 local terms energy: -157.214010 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.811 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.096375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332678 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.000 local terms energy: -153.459619 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.056 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -558.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012879 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.011 local terms energy: -153.061173 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -508.303590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577934 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -148.275 Base-Backbone interact. energy: 0.543 local terms energy: -132.422490 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -509.024815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945118 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -144.805 Base-Backbone interact. energy: 0.361 local terms energy: -135.131762 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -509.659968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.431676 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.582 local terms energy: -141.553782 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -41.254 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -426.274180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.274180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.355368 (E_RNA) where: Base-Base interactions energy: -320.967 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.146 local terms energy: -111.242017 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 6.081 (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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -605.548407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734429 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.002 local terms energy: -162.863045 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.408 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -601.460496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555008 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.124 local terms energy: -167.577988 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -595.882279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996841 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.004 local terms energy: -162.164404 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.282809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485619 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.042 local terms energy: -150.971114 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -572.856419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350500 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.041 local terms energy: -155.935655 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -48.203 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: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -505.220733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942349 (E_RNA) where: Base-Base interactions energy: -380.821 where: short stacking energy: -135.525 Base-Backbone interact. energy: 2.933 local terms energy: -128.054386 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -558.950525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373753 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.001 local terms energy: -149.136882 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.277 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -497.543174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.656217 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.286 local terms energy: -115.343681 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -497.592413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.592413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164671 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -143.793 Base-Backbone interact. energy: 1.159 local terms energy: -133.598816 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -415.310838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.310838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.237377 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -119.789 Base-Backbone interact. energy: -1.116 local terms energy: -123.257704 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 16.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.309396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.486620 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.007 local terms energy: -172.465742 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.973 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -589.983845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085543 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.280 local terms energy: -162.844991 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -592.222778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580784 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -158.382350 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -581.681706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.061641 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.043 local terms energy: -159.431264 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -520.408600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.408600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171191 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.588 local terms energy: -148.235179 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -565.405640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.405640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570297 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.004 local terms energy: -145.915443 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.165 (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: 238 Temperature: 1.200000 Total energy: -566.630871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921050 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.177 local terms energy: -148.535858 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -501.500013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.500013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.978092 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -133.130 Base-Backbone interact. energy: -1.252 local terms energy: -129.537035 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -35.247 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -505.149876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231876 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.169 local terms energy: -136.347760 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -406.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.992154 (E_RNA) where: Base-Base interactions energy: -304.460 where: short stacking energy: -119.390 Base-Backbone interact. energy: 0.124 local terms energy: -118.667954 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.580012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732682 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -167.553798 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -593.445776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599064 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.322 local terms energy: -170.390304 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -588.272902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574196 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.006 local terms energy: -159.963126 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.967 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -572.891136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078270 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.003 local terms energy: -148.663192 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.500 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -519.879537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.879537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060008 (E_RNA) where: Base-Base interactions energy: -375.934 where: short stacking energy: -135.047 Base-Backbone interact. energy: -1.323 local terms energy: -142.803286 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -38.750 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -566.618653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843783 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.003 local terms energy: -148.658800 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -559.344264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723506 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.004 local terms energy: -156.310852 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -500.352811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.881155 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -133.537 Base-Backbone interact. energy: -1.433 local terms energy: -140.312300 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -479.623406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.623406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490803 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -128.538 Base-Backbone interact. energy: 2.814 local terms energy: -123.537036 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -409.309297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.309297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.110816 (E_RNA) where: Base-Base interactions energy: -289.803 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.597 local terms energy: -127.710643 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.284177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378294 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.002 local terms energy: -166.178053 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199222 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.001 local terms energy: -153.272166 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.721892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846282 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.354 local terms energy: -148.194770 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -50.623 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -582.608097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745995 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.030 local terms energy: -163.476816 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.593 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: 240 Temperature: 1.100000 Total energy: -581.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989065 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.242 local terms energy: -154.442683 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -506.372397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.973940 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.051 local terms energy: -142.759069 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.329936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744977 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.003 local terms energy: -151.565623 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.271 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -500.173412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.173412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291656 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -137.144 Base-Backbone interact. energy: 2.773 local terms energy: -132.425691 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -466.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.178512 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -115.959 Base-Backbone interact. energy: 0.349 local terms energy: -117.077293 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.700 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -384.203445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.016687 (E_RNA) where: Base-Base interactions energy: -282.337 where: short stacking energy: -112.853 Base-Backbone interact. energy: 0.120 local terms energy: -120.799934 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 18.813 (S_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: -599.887951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016623 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.004 local terms energy: -166.838188 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -596.021722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194998 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.001 local terms energy: -171.394863 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -595.141295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.141295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646012 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.042 local terms energy: -161.154209 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.954 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -580.932856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.217773 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.003 local terms energy: -152.699279 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.824698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027641 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.000 local terms energy: -153.925950 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -566.030015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371545 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.011 local terms energy: -153.558122 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -499.093020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.093020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.841316 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -136.859 Base-Backbone interact. energy: 1.833 local terms energy: -129.962675 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -509.421932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.421932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871919 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -144.394 Base-Backbone interact. energy: 0.928 local terms energy: -121.330293 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -41.507 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -460.047237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.280242 (E_RNA) where: Base-Base interactions energy: -335.922 where: short stacking energy: -110.723 Base-Backbone interact. energy: 0.686 local terms energy: -126.044279 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -415.706982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.706982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.754932 (E_RNA) where: Base-Base interactions energy: -308.624 where: short stacking energy: -117.431 Base-Backbone interact. energy: -1.421 local terms energy: -119.855513 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 14.048 (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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.645504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737109 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.002 local terms energy: -158.592905 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.068 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -589.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801829 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.002 local terms energy: -161.695302 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.179 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.275772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469568 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.011 local terms energy: -165.276058 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.845 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -584.305200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488429 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.000 local terms energy: -155.145387 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.012034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137925 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.002 local terms energy: -161.184670 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.919 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -572.630457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006821 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.212 local terms energy: -168.357197 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -527.451808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970712 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.447 local terms energy: -143.097904 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.638 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -503.772206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.976205 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.307 local terms energy: -139.200061 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -464.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496177 (E_RNA) where: Base-Base interactions energy: -351.428 where: short stacking energy: -120.953 Base-Backbone interact. energy: 0.656 local terms energy: -113.724094 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -395.206600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.881152 (E_RNA) where: Base-Base interactions energy: -306.858 where: short stacking energy: -114.066 Base-Backbone interact. energy: 1.478 local terms energy: -99.500743 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -594.383398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454797 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.005 local terms energy: -160.841676 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -597.757422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944144 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.000 local terms energy: -169.703260 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.662 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.318282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620990 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.002 local terms energy: -156.223298 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -595.690399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887406 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -170.082974 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -573.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358477 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.240 local terms energy: -158.962744 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -577.350804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626800 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -163.577 Base-Backbone interact. energy: 0.106 local terms energy: -157.694165 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.317 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -515.504714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.166116 (E_RNA) where: Base-Base interactions energy: -374.008 where: short stacking energy: -138.071 Base-Backbone interact. energy: -1.238 local terms energy: -141.920341 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 1.661 (S_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: 243 Temperature: 1.250000 Total energy: -487.019718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.019718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.960387 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -133.877 Base-Backbone interact. energy: 0.543 local terms energy: -125.116200 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 1.941 (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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -417.950792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.950792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.626637 (E_RNA) where: Base-Base interactions energy: -302.157 where: short stacking energy: -107.534 Base-Backbone interact. energy: 0.280 local terms energy: -119.748740 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -408.840717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.840717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965359 (E_RNA) where: Base-Base interactions energy: -292.370 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.373 local terms energy: -128.222558 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -28.118 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.752688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.889810 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.595 local terms energy: -164.606550 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.695 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: 244 Temperature: 0.950000 Total energy: -597.153386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265978 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.001 local terms energy: -156.232258 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -589.794739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728385 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.543600 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.947821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081776 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.239 local terms energy: -159.558278 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.126 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -571.036813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521801 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.753 local terms energy: -154.458498 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -46.566 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -570.336381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499665 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -156.267 Base-Backbone interact. energy: 0.659 local terms energy: -153.780638 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.937 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -508.627627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786701 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -135.758 Base-Backbone interact. energy: 0.203 local terms energy: -128.472140 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -507.733935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.005998 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -139.537 Base-Backbone interact. energy: 1.022 local terms energy: -133.630640 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -376.669153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.669153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.588741 (E_RNA) where: Base-Base interactions energy: -282.816 where: short stacking energy: -106.944 Base-Backbone interact. energy: -1.137 local terms energy: -107.450969 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -406.856107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.856107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.570171 (E_RNA) where: Base-Base interactions energy: -308.169 where: short stacking energy: -108.666 Base-Backbone interact. energy: 6.152 local terms energy: -110.552806 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.966166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.242608 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.001 local terms energy: -177.096884 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -589.049381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135589 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.004 local terms energy: -154.789880 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.817455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992038 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.010 local terms energy: -167.346959 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -582.786697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922729 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.002 local terms energy: -162.831013 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -577.341525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522717 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.000 local terms energy: -159.329219 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.383 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -562.722272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004599 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.043 local terms energy: -145.241854 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.383 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: 245 Temperature: 1.200000 Total energy: -525.248644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609114 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -140.333 Base-Backbone interact. energy: 0.211 local terms energy: -136.806786 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -484.230266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.230266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.480361 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.100 local terms energy: -109.657777 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -353.282217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.282217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837337 (E_RNA) where: Base-Base interactions energy: -258.096 where: short stacking energy: -102.694 Base-Backbone interact. energy: -1.013 local terms energy: -115.875179 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 18.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -395.508185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.508185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.927589 (E_RNA) where: Base-Base interactions energy: -282.811 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.546 local terms energy: -118.570701 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 6.419 (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: 246 Temperature: 0.900000 Total energy: -604.523738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627380 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.001 local terms energy: -168.809470 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -589.792257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063702 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -166.703 Base-Backbone interact. energy: 1.909 local terms energy: -162.811803 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -593.520905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687537 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -169.345825 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.823 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.549927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679681 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.003 local terms energy: -158.590201 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -566.172993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332296 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -159.826 Base-Backbone interact. energy: 0.491 local terms energy: -151.961583 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -564.029900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496753 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.242 local terms energy: -141.435163 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.194 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -524.819695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.819695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598672 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -135.776 Base-Backbone interact. energy: 0.031 local terms energy: -146.461324 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -470.899576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.899576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.787869 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -135.575 Base-Backbone interact. energy: 5.321 local terms energy: -119.063385 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -443.022758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.022758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.340701 (E_RNA) where: Base-Base interactions energy: -330.294 where: short stacking energy: -112.265 Base-Backbone interact. energy: 1.114 local terms energy: -116.160284 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -377.508012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.508012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.882854 (E_RNA) where: Base-Base interactions energy: -274.408 where: short stacking energy: -102.323 Base-Backbone interact. energy: 0.576 local terms energy: -119.050886 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -597.170432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481620 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -165.461123 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -596.559370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825096 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.001 local terms energy: -165.219330 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -579.275600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.275600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822718 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.005 local terms energy: -158.602535 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.437 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -573.674187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123142 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -161.409 Base-Backbone interact. energy: 0.917 local terms energy: -148.775630 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -49.787 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: 247 Temperature: 1.100000 Total energy: -571.866836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081314 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.004 local terms energy: -151.639674 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.237 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -563.530194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009221 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.001 local terms energy: -145.674227 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -49.542 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -514.785799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011446 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -138.456 Base-Backbone interact. energy: 1.630 local terms energy: -136.006218 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -456.377155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.055510 (E_RNA) where: Base-Base interactions energy: -339.356 where: short stacking energy: -113.680 Base-Backbone interact. energy: 4.977 local terms energy: -123.676423 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.678 (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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -483.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.702837 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -137.455 Base-Backbone interact. energy: 1.160 local terms energy: -127.996759 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -448.297544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.297544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.018572 (E_RNA) where: Base-Base interactions energy: -336.542 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.065 local terms energy: -117.412277 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.909545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047626 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.002 local terms energy: -167.646563 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -593.067155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447675 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -162.330 Base-Backbone interact. energy: 0.890 local terms energy: -165.492741 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -582.638614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768027 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.004 local terms energy: -164.698721 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.784391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897961 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.003 local terms energy: -148.046978 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -578.933662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996883 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.012 local terms energy: -145.881700 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.713 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -579.606185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977096 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.004 local terms energy: -162.551835 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.085 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -507.980978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.980978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156383 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -139.365 Base-Backbone interact. energy: 0.938 local terms energy: -141.233961 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -448.891337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.891337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348395 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -128.994 Base-Backbone interact. energy: 0.221 local terms energy: -109.210038 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -454.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.589386 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -123.658 Base-Backbone interact. energy: -1.813 local terms energy: -117.999853 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 4.693 (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: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -474.643227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.643227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.122186 (E_RNA) where: Base-Base interactions energy: -349.028 where: short stacking energy: -127.146 Base-Backbone interact. energy: 1.008 local terms energy: -129.101339 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -593.357135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580564 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.019 local terms energy: -167.822044 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.665 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -594.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418560 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.002 local terms energy: -154.970560 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.634 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002269 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.003 local terms energy: -156.500191 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -586.664053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745863 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.002 local terms energy: -159.220973 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -574.243697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839298 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -159.452 Base-Backbone interact. energy: 1.126 local terms energy: -156.351851 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -574.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424748 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.001 local terms energy: -146.704299 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -501.616697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.742901 (E_RNA) where: Base-Base interactions energy: -372.915 where: short stacking energy: -137.586 Base-Backbone interact. energy: -1.708 local terms energy: -131.120390 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 4.126 (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: 249 Temperature: 1.250000 Total energy: -462.397758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.397758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.315405 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.113 local terms energy: -124.719413 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -438.831635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.831635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.099260 (E_RNA) where: Base-Base interactions energy: -323.928 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.206 local terms energy: -116.964598 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -484.721760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.246617 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.064 local terms energy: -122.978772 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 5.525 (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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -596.001734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111346 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.003 local terms energy: -162.880526 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -598.953616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152446 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.047 local terms energy: -164.048657 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498669 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -157.566222 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.175 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: 250 Temperature: 1.050000 Total energy: -580.371197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.597450 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.139 local terms energy: -154.626159 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.632 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.675297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852370 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.002 local terms energy: -152.270464 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -570.534102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868694 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.005 local terms energy: -159.512829 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.876 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -499.212295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808920 (E_RNA) where: Base-Base interactions energy: -371.859 where: short stacking energy: -132.321 Base-Backbone interact. energy: 5.140 local terms energy: -136.090045 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 3.597 (S_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: 250 Temperature: 1.250000 Total energy: -477.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473355 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -131.140 Base-Backbone interact. energy: -0.011 local terms energy: -125.064668 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -504.979657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.979657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.526083 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.519 local terms energy: -132.703663 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 5.546 (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: 250 Temperature: 1.350000 Total energy: -425.477168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.477168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399053 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.223 local terms energy: -106.914115 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -593.740103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882430 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.000 local terms energy: -156.788325 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -597.358819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.515234 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.161 local terms energy: -155.624462 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -589.360241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467454 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.002 local terms energy: -158.477817 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -576.123901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412852 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.006 local terms energy: -155.403619 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.337 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -570.590953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088957 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.002 local terms energy: -148.876802 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895543 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.007 local terms energy: -153.183629 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.155 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -499.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.664366 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.312 local terms energy: -139.954469 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.462 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -502.856892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.856892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909544 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -133.374 Base-Backbone interact. energy: 2.867 local terms energy: -133.998041 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -454.288596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.908985 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.267 local terms energy: -124.860742 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -445.369162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104112 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -127.301 Base-Backbone interact. energy: 0.459 local terms energy: -102.097325 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -599.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075734 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -167.000545 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.214118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578518 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.001 local terms energy: -162.542856 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.178402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461175 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.001 local terms energy: -155.019249 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.336 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -575.083704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375495 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.103 local terms energy: -156.453414 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -579.099477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620612 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.238 local terms energy: -159.188231 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -573.502013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955894 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.000 local terms energy: -158.618180 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -513.128766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817422 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -137.348 Base-Backbone interact. energy: -1.489 local terms energy: -136.222475 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -40.761 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -495.752399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304371 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -141.702 Base-Backbone interact. energy: -1.003 local terms energy: -123.344056 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 2.552 (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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -465.315560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.315560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.193669 (E_RNA) where: Base-Base interactions energy: -339.173 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.323 local terms energy: -136.697463 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 10.878 (S_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: 252 Temperature: 1.350000 Total energy: -429.499579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.499579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.894768 (E_RNA) where: Base-Base interactions energy: -317.914 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.584 local terms energy: -118.396140 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 7.395 (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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -599.348509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458691 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.002 local terms energy: -162.435696 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -604.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421512 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.002 local terms energy: -164.136717 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -585.939362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042649 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.075363 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -583.619477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764875 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -157.456878 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214246 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.172 local terms energy: -153.319390 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -575.778492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332768 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.124 local terms energy: -155.807847 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -509.207306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.144741 (E_RNA) where: Base-Base interactions energy: -373.061 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.730 local terms energy: -136.354519 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.641 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -486.753636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500945 (E_RNA) where: Base-Base interactions energy: -353.687 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.012 local terms energy: -135.801877 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -34.778 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -498.151902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.151902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630683 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -137.202 Base-Backbone interact. energy: 2.305 local terms energy: -138.082405 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.186 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -421.858598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.858598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.643497 (E_RNA) where: Base-Base interactions energy: -327.313 where: short stacking energy: -112.540 Base-Backbone interact. energy: 5.157 local terms energy: -104.487446 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.138127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.138127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178978 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.000 local terms energy: -165.894076 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.758274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993211 (E_RNA) where: Base-Base interactions energy: -440.359 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.001 local terms energy: -156.633213 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.866 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -589.672445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718245 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.001 local terms energy: -154.226496 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -582.074151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300099 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -158.321584 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.127 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -581.816801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.064678 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.002 local terms energy: -163.262012 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.409 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -549.562157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790416 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.069 local terms energy: -135.685553 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -503.329970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524052 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -139.880 Base-Backbone interact. energy: 1.167 local terms energy: -132.027919 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -480.015100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.077841 (E_RNA) where: Base-Base interactions energy: -364.023 where: short stacking energy: -137.172 Base-Backbone interact. energy: 0.081 local terms energy: -120.135833 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -494.656394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911618 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.448 local terms energy: -130.371407 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -408.523098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.523098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905727 (E_RNA) where: Base-Base interactions energy: -309.723 where: short stacking energy: -108.665 Base-Backbone interact. energy: 2.320 local terms energy: -103.503046 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -26.753 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -599.218404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669517 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.004 local terms energy: -162.192083 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -591.981968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363425 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.002 local terms energy: -159.774293 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.448022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783653 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.531139 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.308 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -594.626517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778826 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.002 local terms energy: -159.642165 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.261722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829649 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.156 local terms energy: -155.653252 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -554.303921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.303921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565559 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.137 local terms energy: -144.827191 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -45.980 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -507.252569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.443996 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -129.454 Base-Backbone interact. energy: 0.837 local terms energy: -140.086524 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.120 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -485.505849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.505849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946305 (E_RNA) where: Base-Base interactions energy: -359.948 where: short stacking energy: -141.979 Base-Backbone interact. energy: 0.212 local terms energy: -130.611445 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -486.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936879 (E_RNA) where: Base-Base interactions energy: -359.813 where: short stacking energy: -133.678 Base-Backbone interact. energy: 2.107 local terms energy: -130.230716 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.014 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -426.951127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.226431 (E_RNA) where: Base-Base interactions energy: -325.252 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.325 local terms energy: -104.650044 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -33.639 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.366003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449939 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.006 local terms energy: -169.884156 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.231 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -587.015257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198382 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.001 local terms energy: -159.157290 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.033842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289337 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.904630 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -579.513418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855177 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.042 local terms energy: -157.997611 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -578.549765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879261 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.001 local terms energy: -162.302358 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.519 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -561.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463439 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.003 local terms energy: -141.225698 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.437 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -510.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006079 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -140.409 Base-Backbone interact. energy: 0.918 local terms energy: -128.889930 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.706 (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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -477.373957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.076359 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.203 local terms energy: -121.537362 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -429.153726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.153726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.113131 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -117.531 Base-Backbone interact. energy: 0.596 local terms energy: -100.084790 where: bonds (distance) C4'-P energy: -7.813 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -497.533746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284798 (E_RNA) where: Base-Base interactions energy: -373.218 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.539 local terms energy: -124.528641 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -598.445835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.637208 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.000 local terms energy: -168.877945 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.267 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -594.596400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825703 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.087260 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -578.997339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563203 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.290 local terms energy: -153.849510 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.282 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -576.232095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640012 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.018 local terms energy: -156.721928 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -556.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489479 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.004 local terms energy: -154.495033 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.249 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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -559.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584066 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.009 local terms energy: -146.301534 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -512.728766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.728766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.587601 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -136.812 Base-Backbone interact. energy: 4.129 local terms energy: -131.990055 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -433.284545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.850991 (E_RNA) where: Base-Base interactions energy: -328.867 where: short stacking energy: -114.163 Base-Backbone interact. energy: 1.245 local terms energy: -109.228947 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -476.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.580670 (E_RNA) where: Base-Base interactions energy: -357.706 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.110 local terms energy: -122.763853 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -483.716819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.716819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451924 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.625 local terms energy: -129.352134 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 4.735 (S_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: 258 Temperature: 0.900000 Total energy: -603.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706021 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.034 local terms energy: -169.500244 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -595.339216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554467 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.000 local terms energy: -160.449940 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.725768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797627 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.003 local terms energy: -164.361125 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.044 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -580.523689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641474 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -149.718175 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -559.315253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.461739 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.013 local terms energy: -143.491555 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -562.032083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.032083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179948 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.004 local terms energy: -145.848855 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -517.888107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692806 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.497 local terms energy: -144.300981 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -439.095840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.095840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.387648 (E_RNA) where: Base-Base interactions energy: -331.449 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.576 local terms energy: -112.362608 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -508.800094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124601 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -138.413 Base-Backbone interact. energy: 0.905 local terms energy: -132.255153 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -458.160261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350815 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -134.861 Base-Backbone interact. energy: 0.653 local terms energy: -113.398985 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -599.157122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539946 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.004 local terms energy: -168.176829 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.329 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: 259 Temperature: 0.950000 Total energy: -594.600824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030640 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.197 local terms energy: -162.594079 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.661 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.538549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778684 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.003 local terms energy: -161.659411 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -587.334894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434661 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.907378 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.514 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -560.349745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571294 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.015 local terms energy: -155.723973 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -555.843458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136657 (E_RNA) where: Base-Base interactions energy: -415.069 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.036 local terms energy: -141.031284 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -49.212 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -514.230025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.208299 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.293 local terms energy: -144.534230 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -506.427188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.427188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649950 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -132.576 Base-Backbone interact. energy: 2.320 local terms energy: -140.763778 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -38.268 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -427.747757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.747757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.246130 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -120.278 Base-Backbone interact. energy: 0.078 local terms energy: -116.092116 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -458.744516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.744516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708809 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.117 local terms energy: -123.216829 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -602.848138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150634 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.239 local terms energy: -163.627065 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -595.184369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365332 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.290 local terms energy: -161.406855 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -48.371 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -584.654890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997787 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.002 local terms energy: -169.991216 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -583.004990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265965 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.001 local terms energy: -160.872574 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -562.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654378 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.007 local terms energy: -151.786781 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.621 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -557.107340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775080 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.002 local terms energy: -146.800238 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -49.688 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: 260 Temperature: 1.200000 Total energy: -505.677763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.677763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.107608 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -136.146 Base-Backbone interact. energy: -1.618 local terms energy: -132.239166 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -494.802368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175091 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.436 local terms energy: -125.314168 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.726 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -423.563872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.563872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.752021 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -123.547 Base-Backbone interact. energy: 0.760 local terms energy: -106.660724 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -474.119283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.119283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.366258 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.056 local terms energy: -119.491598 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.214411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.214411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517332 (E_RNA) where: Base-Base interactions energy: -436.349 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.042 local terms energy: -167.126333 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.612641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996018 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.004 local terms energy: -163.521364 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.258 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -581.518017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056760 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.003 local terms energy: -161.961694 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -584.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386273 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.143849 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.450387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551072 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -145.734157 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.807 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -559.199220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508404 (E_RNA) where: Base-Base interactions energy: -407.138 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.333 local terms energy: -152.037707 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -509.596148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662976 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.938 local terms energy: -135.958672 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -493.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761202 (E_RNA) where: Base-Base interactions energy: -352.276 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.378 local terms energy: -146.107300 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -421.325023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.325023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.264581 (E_RNA) where: Base-Base interactions energy: -297.986 where: short stacking energy: -98.795 Base-Backbone interact. energy: -1.207 local terms energy: -128.071729 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -32.452 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -470.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.312477 (E_RNA) where: Base-Base interactions energy: -352.926 where: short stacking energy: -133.372 Base-Backbone interact. energy: -0.058 local terms energy: -121.328968 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.966416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155891 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -171.016 Base-Backbone interact. energy: 0.858 local terms energy: -168.355278 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -583.518411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585249 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.001 local terms energy: -160.598519 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -588.393247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703308 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.168 local terms energy: -156.909855 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -581.416268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736990 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.007 local terms energy: -157.769257 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -567.055865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298221 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.013 local terms energy: -149.853803 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -562.222704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314036 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.001 local terms energy: -137.966914 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -521.498775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.760325 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.925 local terms energy: -137.198006 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -501.551523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.100131 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -130.182 Base-Backbone interact. energy: 0.446 local terms energy: -133.406729 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -473.997928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.831641 (E_RNA) where: Base-Base interactions energy: -350.278 where: short stacking energy: -135.930 Base-Backbone interact. energy: 0.115 local terms energy: -126.715101 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -408.685567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.807619 (E_RNA) where: Base-Base interactions energy: -310.573 where: short stacking energy: -112.450 Base-Backbone interact. energy: 1.891 local terms energy: -105.125053 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.736288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772619 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -169.171150 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -598.478097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555746 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.000 local terms energy: -167.422268 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -590.578079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719379 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.535686 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.477665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606325 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.003 local terms energy: -160.179373 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.044104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529886 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.026 local terms energy: -154.868200 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.731978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089367 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.008 local terms energy: -156.170254 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -506.887902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.659337 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.352 local terms energy: -136.961764 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -492.182635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.948609 (E_RNA) where: Base-Base interactions energy: -361.515 where: short stacking energy: -130.588 Base-Backbone interact. energy: 0.013 local terms energy: -132.619353 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 1.766 (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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -482.071642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.071642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.270437 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -143.523 Base-Backbone interact. energy: -1.064 local terms energy: -121.632767 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 6.199 (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: 263 Temperature: 1.350000 Total energy: -410.936101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.936101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.054514 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -110.649 Base-Backbone interact. energy: 2.777 local terms energy: -114.363652 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 11.118 (S_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: 264 Temperature: 0.900000 Total energy: -608.355012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591117 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.123 local terms energy: -173.092198 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.585 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: 264 Temperature: 0.950000 Total energy: -598.691599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004111 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -164.268885 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -584.109627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129240 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.045 local terms energy: -151.596287 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -579.244027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391369 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.001 local terms energy: -154.498910 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -562.063109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241117 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.239 local terms energy: -155.615716 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -561.136330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446193 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.005 local terms energy: -139.862057 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -49.513 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -494.450558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.450558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.881023 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.705 local terms energy: -131.379047 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -495.958939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546012 (E_RNA) where: Base-Base interactions energy: -371.624 where: short stacking energy: -121.877 Base-Backbone interact. energy: 1.242 local terms energy: -126.163528 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -37.283 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -492.780827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553434 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -135.209 Base-Backbone interact. energy: 1.774 local terms energy: -130.219114 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.492 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -388.624453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.556058 (E_RNA) where: Base-Base interactions energy: -291.831 where: short stacking energy: -101.852 Base-Backbone interact. energy: 1.001 local terms energy: -105.725664 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 7.932 (S_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: 265 Temperature: 0.900000 Total energy: -605.468562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565560 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.000 local terms energy: -161.668269 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -588.880097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033865 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.003 local terms energy: -158.441672 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.735863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016008 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.111025 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.771655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.995720 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.002 local terms energy: -160.556655 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -572.854106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600752 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.001 local terms energy: -152.035209 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.202 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -561.758930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120805 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.020 local terms energy: -152.361954 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -492.657720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.657720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.782021 (E_RNA) where: Base-Base interactions energy: -361.728 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.111 local terms energy: -131.942600 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -502.142702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.934648 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -131.224 Base-Backbone interact. energy: 0.779 local terms energy: -133.608920 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -483.048961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.048961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179832 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.523 local terms energy: -127.596777 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -401.720079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.720079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.899019 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.408 local terms energy: -114.504053 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.408310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899666 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.001 local terms energy: -170.240097 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.915 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -589.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.806167 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.043 local terms energy: -153.323564 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.637 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -592.345454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987398 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.006 local terms energy: -162.870983 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.106 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.894800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.942640 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -151.759195 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -557.701569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288152 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.156 local terms energy: -148.702900 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -570.843076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089837 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.247 local terms energy: -153.649228 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -522.982911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.982911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.706237 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -140.661 Base-Backbone interact. energy: 2.818 local terms energy: -138.330871 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -483.966460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.966460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.057748 (E_RNA) where: Base-Base interactions energy: -365.309 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.592 local terms energy: -119.156023 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -481.709561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.709561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.422437 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -129.209 Base-Backbone interact. energy: 0.299 local terms energy: -120.342768 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -35.886 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: 266 Temperature: 1.350000 Total energy: -399.522916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.093311 (E_RNA) where: Base-Base interactions energy: -284.936 where: short stacking energy: -110.333 Base-Backbone interact. energy: -1.458 local terms energy: -124.699258 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 11.570 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.535806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658966 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.013 local terms energy: -165.565861 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.722 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -589.532439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.590029 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.001 local terms energy: -156.959480 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.585913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720917 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.003 local terms energy: -160.630608 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -52.112 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -576.444561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763827 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.002 local terms energy: -150.723163 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -565.189447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537369 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.002 local terms energy: -154.307539 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -571.887175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193978 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.002 local terms energy: -156.509565 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.555 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -513.757029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.757029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.091008 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -141.149 Base-Backbone interact. energy: 0.080 local terms energy: -134.407141 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -39.839 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -497.666578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.084962 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.346 local terms energy: -136.825705 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -470.643940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.819411 (E_RNA) where: Base-Base interactions energy: -350.941 where: short stacking energy: -131.985 Base-Backbone interact. energy: 0.861 local terms energy: -121.908792 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -406.567637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.567637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.614521 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -111.634 Base-Backbone interact. energy: 4.298 local terms energy: -106.374702 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -598.122771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219048 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.001 local terms energy: -158.760080 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.260 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.376567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469262 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.009 local terms energy: -164.930898 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -593.889517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058040 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -157.959504 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.169 (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: 268 Temperature: 1.050000 Total energy: -582.425102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570963 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.006 local terms energy: -157.219257 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.955 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.423808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842346 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.014 local terms energy: -158.259603 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.612 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -568.304654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562678 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.003 local terms energy: -146.064382 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.366 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: 268 Temperature: 1.200000 Total energy: -510.610596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493062 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.225 local terms energy: -128.201132 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.224 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -512.566921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.566921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.833432 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.382 local terms energy: -125.020591 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -35.109 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -479.364588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.364588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410612 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.031 local terms energy: -122.363933 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -385.575263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.974267 (E_RNA) where: Base-Base interactions energy: -287.679 where: short stacking energy: -100.558 Base-Backbone interact. energy: -1.255 local terms energy: -106.040073 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -596.454358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539038 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.002 local terms energy: -159.365909 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.724 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.723798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929318 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.205 local terms energy: -166.081793 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -582.728828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842890 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.005 local terms energy: -155.216870 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -581.776089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123696 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.009 local terms energy: -162.982574 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -586.918236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162198 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.002 local terms energy: -156.166512 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -571.151993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398140 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.066 local terms energy: -146.257594 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -500.703657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.643237 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -139.083 Base-Backbone interact. energy: -1.540 local terms energy: -133.571293 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -507.959441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365620 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -135.303 Base-Backbone interact. energy: 1.058 local terms energy: -130.286453 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -485.641603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.641603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.167821 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -135.912 Base-Backbone interact. energy: 1.773 local terms energy: -118.556763 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -35.707 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -412.660884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.135986 (E_RNA) where: Base-Base interactions energy: -293.930 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.961 local terms energy: -121.855014 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -602.459790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611293 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.000 local terms energy: -171.526983 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -588.823716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847627 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -158.216795 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -45.986 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.769766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.926891 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -163.435825 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.702712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.702712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890454 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.001 local terms energy: -159.756966 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -586.809168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135183 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.001 local terms energy: -149.248598 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.916 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418050 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.016 local terms energy: -157.064575 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -51.432 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -512.052979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.052979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891214 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -133.342 Base-Backbone interact. energy: 0.996 local terms energy: -135.134143 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -39.098 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -509.188259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.188259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557036 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -142.401 Base-Backbone interact. energy: -1.773 local terms energy: -128.409153 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -490.684911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647126 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -136.117 Base-Backbone interact. energy: 0.041 local terms energy: -129.055576 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.339 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -387.694529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.694529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.540728 (E_RNA) where: Base-Base interactions energy: -288.776 where: short stacking energy: -96.413 Base-Backbone interact. energy: 4.269 local terms energy: -112.033933 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.594065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941633 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.005 local terms energy: -164.546349 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -596.060218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190057 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.002 local terms energy: -163.093884 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -580.966240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401770 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.244 local terms energy: -155.215672 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -580.727915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871320 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.003 local terms energy: -152.032395 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -48.307 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.757331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.757331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861455 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -142.073453 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.163970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.163970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321506 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.021 local terms energy: -159.289866 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -515.963560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.963560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.399411 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -133.207 Base-Backbone interact. energy: 0.996 local terms energy: -141.772122 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -501.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766935 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.343 local terms energy: -136.918097 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.713 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -481.270315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628917 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.651 local terms energy: -122.509131 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -396.369394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.369394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.296868 (E_RNA) where: Base-Base interactions energy: -300.416 where: short stacking energy: -98.075 Base-Backbone interact. energy: 4.486 local terms energy: -106.367649 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.923234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080448 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.124 local terms energy: -165.137532 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.282593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609393 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -154.879229 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.697 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -579.771279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899837 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.042 local terms energy: -155.969260 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -572.643686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917240 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -156.080275 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -570.426710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546311 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.002 local terms energy: -151.621147 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -567.046714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659678 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.000 local terms energy: -149.669432 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -510.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150970 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -139.738 Base-Backbone interact. energy: 0.197 local terms energy: -131.315129 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -495.696062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678139 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -134.559 Base-Backbone interact. energy: -1.831 local terms energy: -130.549299 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -36.420 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -471.818632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.186837 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -134.005 Base-Backbone interact. energy: 3.037 local terms energy: -123.679899 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -399.460405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.460405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.224238 (E_RNA) where: Base-Base interactions energy: -287.906 where: short stacking energy: -89.576 Base-Backbone interact. energy: 2.093 local terms energy: -121.411298 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -22.892 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410612 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.001 local terms energy: -167.974364 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -587.611633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007700 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.008 local terms energy: -161.951513 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.550 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -587.162997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385629 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -152.591528 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.269 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -572.928047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260770 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.002 local terms energy: -148.560133 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -570.202403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172860 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.007 local terms energy: -151.811701 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.266 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -564.354136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699713 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.002 local terms energy: -150.580814 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -501.837257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976565 (E_RNA) where: Base-Base interactions energy: -373.781 where: short stacking energy: -136.478 Base-Backbone interact. energy: 0.131 local terms energy: -130.326590 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -496.343765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.343765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774491 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -134.940 Base-Backbone interact. energy: -1.068 local terms energy: -129.616612 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 3.431 (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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -480.736958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.736958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.702303 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -129.525 Base-Backbone interact. energy: 0.417 local terms energy: -126.064460 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -33.424 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -397.063529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.063529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.831304 (E_RNA) where: Base-Base interactions energy: -304.580 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.676 local terms energy: -98.575501 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 6.768 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -599.462375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716593 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.296 local terms energy: -161.230266 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -600.799321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860515 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.001 local terms energy: -160.593451 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.162795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.162795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.513228 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.001 local terms energy: -164.980759 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.908396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294776 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.006 local terms energy: -160.164758 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.842 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -575.526699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659017 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.257 local terms energy: -151.811764 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -564.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908147 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.002 local terms energy: -145.266209 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -503.569567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.569567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212785 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.931 local terms energy: -132.044569 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -503.555281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.730884 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -132.081 Base-Backbone interact. energy: 0.506 local terms energy: -139.963972 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -486.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.145688 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.340 local terms energy: -134.166502 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.844 (S_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: 274 Temperature: 1.350000 Total energy: -384.235823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.804411 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -102.684 Base-Backbone interact. energy: 1.249 local terms energy: -103.675724 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -598.559685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756966 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.000 local terms energy: -163.916193 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.731710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135933 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.011 local terms energy: -163.820252 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -588.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147408 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.006 local terms energy: -161.014860 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -572.163899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507180 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.003 local terms energy: -155.780079 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137667 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.012 local terms energy: -152.195925 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -573.192487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654630 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.020 local terms energy: -148.657594 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -500.877328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.877328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.849041 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -137.449 Base-Backbone interact. energy: 1.386 local terms energy: -135.820268 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.972 (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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -490.483542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357985 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -124.347 Base-Backbone interact. energy: 2.210 local terms energy: -134.480343 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -503.404878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244171 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -136.738 Base-Backbone interact. energy: 2.524 local terms energy: -121.660602 where: bonds (distance) C4'-P energy: -8.332 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -39.072 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -367.143913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.075293 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.482 local terms energy: -104.046577 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -603.427717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491541 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.001 local terms energy: -168.691384 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -593.119813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321446 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.005 local terms energy: -168.544898 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.853 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -578.041647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218569 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.051 local terms energy: -153.356521 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.833 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -585.605667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721093 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.012 local terms energy: -159.767356 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -574.393218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979542 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.003 local terms energy: -160.460085 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.608 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -556.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400585 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.002 local terms energy: -151.146229 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.726 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -517.607616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055848 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -137.742 Base-Backbone interact. energy: -1.760 local terms energy: -138.290910 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.377 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -501.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437163 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -136.071 Base-Backbone interact. energy: 3.350 local terms energy: -139.479107 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 3.320 (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: 276 Temperature: 1.300000 Total energy: -494.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.491736 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.766 local terms energy: -122.436142 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.392 (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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -354.169272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.220251 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.640 local terms energy: -102.118982 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.611886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.611886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641989 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.000 local terms energy: -164.987779 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.705 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: 277 Temperature: 0.950000 Total energy: -590.116377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.116377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.209653 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.005 local terms energy: -163.954894 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -585.686686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749002 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.002 local terms energy: -161.844398 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -582.826082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.373160 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.002 local terms energy: -157.636646 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.365 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -564.449020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546217 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.001 local terms energy: -142.097906 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -565.373198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619548 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.001 local terms energy: -152.792027 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -505.265604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.892179 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -137.561 Base-Backbone interact. energy: -1.024 local terms energy: -138.540709 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 5.627 (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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -522.203981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.630377 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -147.873 Base-Backbone interact. energy: 0.606 local terms energy: -124.944925 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -490.750828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.455661 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -143.454 Base-Backbone interact. energy: 0.302 local terms energy: -120.460780 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -37.133 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -387.318771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.318771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.854256 (E_RNA) where: Base-Base interactions energy: -299.120 where: short stacking energy: -111.521 Base-Backbone interact. energy: 2.747 local terms energy: -101.480856 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -602.608457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797615 (E_RNA) where: Base-Base interactions energy: -441.140 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.001 local terms energy: -161.656457 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -604.215588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692526 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.001 local terms energy: -175.634730 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.514 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: 278 Temperature: 1.000000 Total energy: -591.687200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839599 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.011 local terms energy: -160.583291 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -578.710935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216852 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.013 local terms energy: -149.309967 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -575.605490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017201 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.009 local terms energy: -151.159695 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -563.377754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.541878 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.004 local terms energy: -146.528949 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -48.204 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: 278 Temperature: 1.200000 Total energy: -526.818748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.818748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.057420 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -142.790 Base-Backbone interact. energy: 5.849 local terms energy: -134.806403 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -511.925797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.925797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188104 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -144.654 Base-Backbone interact. energy: 1.338 local terms energy: -135.155457 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -494.279269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885204 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -134.917 Base-Backbone interact. energy: 0.034 local terms energy: -136.188240 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -422.086452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.086452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154152 (E_RNA) where: Base-Base interactions energy: -322.110 where: short stacking energy: -113.671 Base-Backbone interact. energy: 4.950 local terms energy: -106.994300 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -595.015597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255357 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.442646 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -601.677489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759109 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -164.439115 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -595.796935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000038 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.412 local terms energy: -166.474958 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.484556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751424 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.014 local terms energy: -160.487054 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.532328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657867 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.000 local terms energy: -157.705701 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.208 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -532.418667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862811 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.803 local terms energy: -142.626969 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.860714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042227 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.133 local terms energy: -139.342703 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -502.052957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688390 (E_RNA) where: Base-Base interactions energy: -368.052 where: short stacking energy: -136.891 Base-Backbone interact. energy: 2.364 local terms energy: -138.000483 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -486.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.770517 (E_RNA) where: Base-Base interactions energy: -356.419 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.746 local terms energy: -130.604696 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.483 (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: 279 Temperature: 1.350000 Total energy: -444.248539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.248539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.398132 (E_RNA) where: Base-Base interactions energy: -336.758 where: short stacking energy: -118.970 Base-Backbone interact. energy: 1.627 local terms energy: -113.267023 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -602.504318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613021 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -166.379296 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -594.067540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249775 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.289 local terms energy: -164.883813 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -597.056768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485830 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.002 local terms energy: -161.188757 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -579.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284762 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.004 local terms energy: -152.316604 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -47.645 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: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.807647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972387 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -150.206724 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -535.959261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.959261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145912 (E_RNA) where: Base-Base interactions energy: -403.908 where: short stacking energy: -150.060 Base-Backbone interact. energy: 2.700 local terms energy: -134.937526 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642446 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.001 local terms energy: -154.957986 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -495.760631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148128 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -139.493 Base-Backbone interact. energy: 0.256 local terms energy: -130.681706 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -494.064657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.064657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009738 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -141.178 Base-Backbone interact. energy: 0.590 local terms energy: -127.343453 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -443.472090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.472090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.687036 (E_RNA) where: Base-Base interactions energy: -330.654 where: short stacking energy: -113.899 Base-Backbone interact. energy: 3.336 local terms energy: -118.368804 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 2.215 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438500 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.241 local terms energy: -164.736131 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.212 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -602.246927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532160 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.290727 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.997 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.664540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.664540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700776 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.051 local terms energy: -160.302555 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.840 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -571.398113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746965 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.003 local terms energy: -141.211908 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -570.538981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.170684 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.009 local terms energy: -149.299781 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -49.404 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -560.486087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703701 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.059 local terms energy: -150.626227 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -531.725175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.452549 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.034 local terms energy: -150.219775 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -499.752542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.752542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429922 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -130.063 Base-Backbone interact. energy: 0.805 local terms energy: -133.154613 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -480.863931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.863931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.925433 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -133.135 Base-Backbone interact. energy: 1.445 local terms energy: -124.812742 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -461.027119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193505 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.451 local terms energy: -118.519738 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.623313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763674 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.664130 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.474004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695377 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.019 local terms energy: -160.845020 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.100 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: 282 Temperature: 1.000000 Total energy: -591.212001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337942 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.152 local terms energy: -160.034984 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -578.140811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507629 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.021 local terms energy: -146.620149 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.309 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: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -568.716946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095308 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.048 local terms energy: -160.038312 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -564.477380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.498571 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.020 local terms energy: -151.363537 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -518.174930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843019 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.187 local terms energy: -136.130470 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -505.639765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.790608 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -141.207 Base-Backbone interact. energy: 8.917 local terms energy: -132.876366 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.058 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -470.104633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.104633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.284014 (E_RNA) where: Base-Base interactions energy: -338.405 where: short stacking energy: -120.429 Base-Backbone interact. energy: 0.189 local terms energy: -133.914439 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -454.076744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.076744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614513 (E_RNA) where: Base-Base interactions energy: -342.296 where: short stacking energy: -129.568 Base-Backbone interact. energy: 1.487 local terms energy: -120.806198 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -602.458968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701231 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.005 local terms energy: -170.633112 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -596.905644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101874 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -161.504578 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.474583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664871 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.156 local terms energy: -166.940202 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.255 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -578.268507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523283 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.004 local terms energy: -152.585283 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -559.315244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663089 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.001 local terms energy: -147.936643 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -532.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301101 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.791 local terms energy: -135.553135 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -42.540 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -558.522728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673316 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.044 local terms energy: -151.377296 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -487.016310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.016310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818523 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.073 local terms energy: -131.573529 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -500.924925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.924925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612885 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -144.501 Base-Backbone interact. energy: 0.465 local terms energy: -126.937464 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -443.747132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.747132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.261720 (E_RNA) where: Base-Base interactions energy: -326.161 where: short stacking energy: -116.279 Base-Backbone interact. energy: 0.613 local terms energy: -120.185238 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.941814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056853 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.001 local terms energy: -164.240513 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.752098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843108 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.347638 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -584.901899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123887 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.003 local terms energy: -157.374527 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.222 (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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -586.325933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.325933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885863 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.486 local terms energy: -160.552694 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.461 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -562.233217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570746 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.002 local terms energy: -150.293969 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.577 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -522.593680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.593680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232111 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -143.372 Base-Backbone interact. energy: 0.040 local terms energy: -138.074457 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -543.108496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.296832 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.010 local terms energy: -135.822716 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -49.038 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -494.627898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.627898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450414 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -132.946 Base-Backbone interact. energy: 0.861 local terms energy: -134.360037 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -465.688238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.688238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580256 (E_RNA) where: Base-Base interactions energy: -348.251 where: short stacking energy: -129.948 Base-Backbone interact. energy: 0.861 local terms energy: -119.190519 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -515.140828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054134 (E_RNA) where: Base-Base interactions energy: -376.937 where: short stacking energy: -147.990 Base-Backbone interact. energy: 1.401 local terms energy: -140.518552 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -600.295659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.295659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486245 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.588 local terms energy: -162.648477 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.281 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: 285 Temperature: 0.950000 Total energy: -597.306288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439312 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.045 local terms energy: -163.475044 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -579.725095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.725095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061172 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.001 local terms energy: -165.279840 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -577.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713303 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -148.581989 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -579.732908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012392 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.000 local terms energy: -157.851894 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.849 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -562.889588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302545 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.045 local terms energy: -159.653676 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -51.606 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -525.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.138152 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.368 local terms energy: -134.520691 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -474.168606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.635131 (E_RNA) where: Base-Base interactions energy: -345.636 where: short stacking energy: -130.383 Base-Backbone interact. energy: 2.184 local terms energy: -133.372287 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -497.502701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920385 (E_RNA) where: Base-Base interactions energy: -372.104 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.372 local terms energy: -130.595802 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -500.108843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159781 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -138.779 Base-Backbone interact. energy: 1.275 local terms energy: -131.391056 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 2.051 (S_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: 286 Temperature: 0.900000 Total energy: -597.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949416 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.001 local terms energy: -148.427516 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -587.104575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663982 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.002 local terms energy: -161.539231 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -589.473001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559352 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.004 local terms energy: -155.471766 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -577.803468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073691 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.008 local terms energy: -161.985392 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -577.168029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521031 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.001 local terms energy: -163.007712 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -569.177257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.624246 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.077 local terms energy: -158.942589 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -521.532713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.532713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905904 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.600 local terms energy: -129.013305 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -483.762794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.604933 (E_RNA) where: Base-Base interactions energy: -360.489 where: short stacking energy: -134.753 Base-Backbone interact. energy: 3.885 local terms energy: -130.000906 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 2.842 (S_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: 286 Temperature: 1.300000 Total energy: -480.673929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.297315 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -131.798 Base-Backbone interact. energy: 1.029 local terms energy: -118.085263 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -501.055440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938515 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.095 local terms energy: -132.697165 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -40.861 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -607.184683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242546 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.002 local terms energy: -166.449455 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.333 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.503218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099504 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.239 local terms energy: -164.855448 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.856 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.416872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.187659 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.247 local terms energy: -160.494719 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.563 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.091808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.091808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282072 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.000 local terms energy: -158.075389 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -567.972005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.972005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408462 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.010 local terms energy: -146.672839 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -576.294445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676499 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.016 local terms energy: -155.159701 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -518.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252712 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -138.257 Base-Backbone interact. energy: 3.214 local terms energy: -132.417141 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -496.711184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.711184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916229 (E_RNA) where: Base-Base interactions energy: -363.442 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.461 local terms energy: -135.097586 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -486.866014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.830480 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.560 local terms energy: -125.251619 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -37.258 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -505.075064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758562 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.079 local terms energy: -115.552531 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -39.141 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -595.936883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015204 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.001 local terms energy: -162.968692 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -594.510943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593031 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.017 local terms energy: -158.773859 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -51.113 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -587.465297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780206 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.020 local terms energy: -162.498162 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.552 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: 288 Temperature: 1.050000 Total energy: -585.098943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601917 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.001 local terms energy: -150.856205 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -49.576 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -574.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094826 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.009 local terms energy: -160.859307 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -570.282729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655491 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.031 local terms energy: -153.495138 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.373 (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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -494.419062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.419062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446519 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.078 local terms energy: -128.637694 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -502.050066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.997410 (E_RNA) where: Base-Base interactions energy: -368.299 where: short stacking energy: -130.564 Base-Backbone interact. energy: 4.990 local terms energy: -139.973750 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -488.990186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.889976 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -124.791 Base-Backbone interact. energy: 3.008 local terms energy: -127.853479 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -485.364930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.364930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.526689 (E_RNA) where: Base-Base interactions energy: -362.124 where: short stacking energy: -130.826 Base-Backbone interact. energy: 2.626 local terms energy: -132.028714 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -600.557073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666047 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.045 local terms energy: -157.613592 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -605.024991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134026 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.004 local terms energy: -170.855146 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.455 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -584.809594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961905 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -151.313766 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -583.845786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038511 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -162.892883 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -574.048835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413406 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.015 local terms energy: -156.792128 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -583.234023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329320 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.000 local terms energy: -155.378658 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.259 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -489.785532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120031 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -129.297 Base-Backbone interact. energy: 0.319 local terms energy: -139.510273 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -511.105132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040230 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -141.335 Base-Backbone interact. energy: 0.546 local terms energy: -133.260772 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -36.543 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -492.587755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.587755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953697 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -144.919 Base-Backbone interact. energy: 3.559 local terms energy: -127.321229 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -478.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025511 (E_RNA) where: Base-Base interactions energy: -359.872 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.239 local terms energy: -120.717916 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.992490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137586 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.012 local terms energy: -160.058152 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -592.898156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091914 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.002 local terms energy: -165.360352 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.877 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -577.373857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572332 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -156.547 Base-Backbone interact. energy: 0.856 local terms energy: -157.940100 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -584.451479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098652 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.005 local terms energy: -164.959212 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.901 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -571.707740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.707740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717133 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.004 local terms energy: -148.266010 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.003713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168238 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.009 local terms energy: -152.189280 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.914 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -499.510497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.510497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474118 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -141.094 Base-Backbone interact. energy: 0.228 local terms energy: -135.012476 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -504.396834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259118 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -139.729 Base-Backbone interact. energy: 1.444 local terms energy: -138.170260 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -492.251107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.251107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.010279 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -125.991 Base-Backbone interact. energy: 0.045 local terms energy: -139.281187 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -491.945914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110458 (E_RNA) where: Base-Base interactions energy: -361.276 where: short stacking energy: -134.653 Base-Backbone interact. energy: 2.130 local terms energy: -133.964258 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -599.403326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.685340 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.005 local terms energy: -172.614555 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.564 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -594.089547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330969 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.000 local terms energy: -155.595106 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.486 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -578.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437163 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.011 local terms energy: -145.861028 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.276 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -579.829818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088858 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.002 local terms energy: -152.202831 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -572.815477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.442121 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.161 local terms energy: -152.760906 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -567.262123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927658 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.163 local terms energy: -150.429084 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -50.162 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -506.686808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.885118 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -145.207 Base-Backbone interact. energy: 0.902 local terms energy: -131.393519 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -503.249131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.249131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.642226 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -139.219 Base-Backbone interact. energy: 2.183 local terms energy: -131.587731 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.282 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -486.777299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.777299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.541613 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.215 local terms energy: -138.809267 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 2.764 (S_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: -482.991472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.991472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.242620 (E_RNA) where: Base-Base interactions energy: -361.463 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.281 local terms energy: -122.498533 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.251 (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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.989770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066801 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.001 local terms energy: -172.367816 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -591.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141905 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.003 local terms energy: -172.162708 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -589.665313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100005 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.001 local terms energy: -160.773100 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.447775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635543 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.157 local terms energy: -156.333472 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -569.317156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470631 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.002 local terms energy: -150.150615 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.117952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184060 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.046 local terms energy: -148.968444 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -507.130352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730687 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.705 local terms energy: -142.445195 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -36.961 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -487.440769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.440769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.194812 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.712 local terms energy: -134.317238 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -489.077580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.077580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.240578 (E_RNA) where: Base-Base interactions energy: -354.279 where: short stacking energy: -126.136 Base-Backbone interact. energy: -2.304 local terms energy: -133.658151 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -476.939235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.939235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028360 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -127.371 Base-Backbone interact. energy: -1.045 local terms energy: -125.697480 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -600.505540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744542 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.125 local terms energy: -160.991944 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.963252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221488 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.310170 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809554 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.003 local terms energy: -158.898850 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -591.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738620 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.025 local terms energy: -165.151135 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -564.316405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.316405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763013 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -155.342 Base-Backbone interact. energy: -1.220 local terms energy: -159.888740 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -573.642066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006417 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.217 local terms energy: -155.417049 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -500.091416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.091416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908894 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.656 local terms energy: -137.072459 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -480.966015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.974888 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -130.113 Base-Backbone interact. energy: 0.826 local terms energy: -129.424226 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -483.452878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.452878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362674 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -131.265 Base-Backbone interact. energy: 1.563 local terms energy: -123.376607 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -480.662732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.662732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770275 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -130.132 Base-Backbone interact. energy: 0.303 local terms energy: -125.807217 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.098684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184953 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.298 local terms energy: -162.599744 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.168 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -589.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242369 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -158.973120 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -580.835080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.866086 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.003 local terms energy: -152.203720 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805042 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.280 local terms energy: -164.806881 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -584.452993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560745 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.011 local terms energy: -152.503984 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.511 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -562.764679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969549 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.029 local terms energy: -154.198820 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -505.535552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881834 (E_RNA) where: Base-Base interactions energy: -386.240 where: short stacking energy: -134.612 Base-Backbone interact. energy: 7.181 local terms energy: -128.822770 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -507.670394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.670394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.161904 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -138.017 Base-Backbone interact. energy: 2.266 local terms energy: -136.654192 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.135 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -472.566899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.968495 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.081 local terms energy: -114.778099 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -493.179723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141370 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -132.377 Base-Backbone interact. energy: 2.965 local terms energy: -120.420875 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -604.378721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422689 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.003 local terms energy: -162.940953 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.010 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -584.371095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712500 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.123 local terms energy: -150.460298 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -590.085114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198485 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -156.940815 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -578.846637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284478 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.211 local terms energy: -161.945545 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -585.775621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030656 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.020 local terms energy: -164.161083 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969435 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.001 local terms energy: -149.568748 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -523.462696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312635 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -145.045 Base-Backbone interact. energy: 3.308 local terms energy: -146.366290 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -40.456 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: 295 Temperature: 1.250000 Total energy: -507.033169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.033169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.506786 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.717 local terms energy: -124.013237 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -488.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950832 (E_RNA) where: Base-Base interactions energy: -354.861 where: short stacking energy: -133.147 Base-Backbone interact. energy: 0.349 local terms energy: -135.165365 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -491.968596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.968596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.941003 (E_RNA) where: Base-Base interactions energy: -360.040 where: short stacking energy: -134.283 Base-Backbone interact. energy: -1.110 local terms energy: -131.790147 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -41.489 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -598.619712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.780685 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.684343 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.967 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: 296 Temperature: 0.950000 Total energy: -603.725201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.725201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909992 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.004 local terms energy: -164.968629 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -590.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486258 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.019 local terms energy: -164.739468 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -591.407035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783159 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.211 local terms energy: -156.719675 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341545 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.001 local terms energy: -156.935068 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -567.898144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769009 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.006 local terms energy: -148.846513 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -44.774 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -511.488916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.799769 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.269 local terms energy: -128.971902 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -489.365592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.293578 (E_RNA) where: Base-Base interactions energy: -373.755 where: short stacking energy: -133.931 Base-Backbone interact. energy: 1.906 local terms energy: -122.444513 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -488.306938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.306938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794909 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.055 local terms energy: -125.489057 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -480.800958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.800958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.738150 (E_RNA) where: Base-Base interactions energy: -350.305 where: short stacking energy: -130.383 Base-Backbone interact. energy: -1.461 local terms energy: -131.409941 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.865913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156002 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.009 local terms energy: -165.998851 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -594.733071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887131 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.075 local terms energy: -163.228273 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -590.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843323 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.003 local terms energy: -162.229628 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.200352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609810 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.002 local terms energy: -165.207457 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -575.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732670 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.001 local terms energy: -144.769307 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.887 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -565.066410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362073 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.006 local terms energy: -143.039057 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -520.329278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.329278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.752621 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.789 local terms energy: -137.232457 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 1.423 (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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -522.847089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.847089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900266 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -139.778 Base-Backbone interact. energy: 0.869 local terms energy: -139.737913 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.164625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.164625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.825902 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -140.726 Base-Backbone interact. energy: 1.924 local terms energy: -140.018526 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -477.871727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.871727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.322660 (E_RNA) where: Base-Base interactions energy: -348.918 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.226 local terms energy: -131.178640 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -609.671239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.671239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783988 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.001 local terms energy: -169.619591 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -589.753140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856486 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.306377 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.889 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: 298 Temperature: 1.000000 Total energy: -586.508769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789894 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.244 local terms energy: -157.273209 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936616 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.002 local terms energy: -163.881716 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -579.355050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554580 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.005 local terms energy: -146.051435 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.243 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.412871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741865 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.034 local terms energy: -146.865179 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -526.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.159088 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -149.317 Base-Backbone interact. energy: 3.826 local terms energy: -130.344409 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.629 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -505.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.498735 (E_RNA) where: Base-Base interactions energy: -371.990 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.208 local terms energy: -135.300744 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -38.998 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -494.838585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785946 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.567 local terms energy: -133.035740 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 6.947 (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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -496.645929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.645929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717564 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -137.102 Base-Backbone interact. energy: 3.007 local terms energy: -127.238801 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -604.003557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374980 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.000 local terms energy: -158.204421 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.200 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.476854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610334 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.016 local terms energy: -156.192837 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.985 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: 299 Temperature: 1.000000 Total energy: -583.609896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883435 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.049 local terms energy: -152.671735 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.369530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607972 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.018 local terms energy: -156.490205 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.974 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -585.266702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654794 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -151.182530 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -564.982175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.982175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.105822 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.001 local terms energy: -154.467857 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -522.368414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.368414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280012 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -137.030 Base-Backbone interact. energy: 1.220 local terms energy: -143.208875 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -484.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.937735 (E_RNA) where: Base-Base interactions energy: -368.051 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.017 local terms energy: -118.870191 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -481.546477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397109 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.588 local terms energy: -114.019551 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -482.909911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.687883 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.699 local terms energy: -131.065508 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.022423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325878 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.003 local terms energy: -164.255381 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -593.277155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395813 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.005 local terms energy: -164.520399 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -587.318957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582264 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.002 local terms energy: -167.194414 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.263 (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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -578.091716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421602 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.003 local terms energy: -155.606893 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -569.968928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236391 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.002 local terms energy: -151.959167 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -591.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627453 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.008 local terms energy: -162.282202 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -515.187763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243845 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.456 local terms energy: -126.499025 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -39.207 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -500.849492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.849492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.890344 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -133.546 Base-Backbone interact. energy: 0.258 local terms energy: -145.994601 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -495.924662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269332 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -130.368 Base-Backbone interact. energy: 2.401 local terms energy: -128.148261 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -470.649650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.649650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596944 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.121 local terms energy: -116.171693 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -598.832895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.832895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022076 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -163.225891 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783852 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.124 local terms energy: -165.927134 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.490 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: 301 Temperature: 1.000000 Total energy: -584.407541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582964 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.002 local terms energy: -158.177853 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -576.902649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106901 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.290 local terms energy: -161.620460 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -568.795765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872844 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.002 local terms energy: -145.098524 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -579.850895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955364 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.027 local terms energy: -151.229220 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.803 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -513.950790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803451 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.123 local terms energy: -138.254005 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -507.803784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237127 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.505 local terms energy: -123.210015 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -510.204957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.230419 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.040 local terms energy: -133.120746 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -465.155323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619293 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.259 local terms energy: -111.735466 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -601.567229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890400 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -171.079531 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -51.157 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -591.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364508 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.508606 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.804 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -583.303385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542864 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.007 local terms energy: -160.849421 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -588.072122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401516 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.924793 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -582.240469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702701 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.296210 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.913 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -565.142216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522716 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.225 local terms energy: -149.886723 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -46.795 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: 302 Temperature: 1.200000 Total energy: -503.269741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.269741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.465959 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -140.048 Base-Backbone interact. energy: 0.348 local terms energy: -120.525064 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -504.879918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.451475 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -134.570 Base-Backbone interact. energy: 5.156 local terms energy: -138.097358 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -481.573236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.573236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.790919 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -137.628 Base-Backbone interact. energy: 1.054 local terms energy: -127.934018 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -470.510411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.510411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802214 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -125.433 Base-Backbone interact. energy: -1.042 local terms energy: -124.122958 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 4.292 (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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -601.781660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051645 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.004 local terms energy: -167.093379 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -584.116745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449229 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.005 local terms energy: -161.990510 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -587.742545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891598 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.168 local terms energy: -156.595391 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.069380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.069380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646110 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.330 local terms energy: -158.956435 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -564.987508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380031 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.041 local terms energy: -146.157147 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -50.510 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -569.668858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203235 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.026 local terms energy: -145.700074 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -496.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916993 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -134.933 Base-Backbone interact. energy: 1.274 local terms energy: -137.587536 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -492.501590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.917420 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -135.640 Base-Backbone interact. energy: -1.246 local terms energy: -139.458686 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -477.882717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.882717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803463 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -134.861 Base-Backbone interact. energy: 0.094 local terms energy: -117.027150 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -34.472 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -469.696656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.696656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771008 (E_RNA) where: Base-Base interactions energy: -359.824 where: short stacking energy: -130.281 Base-Backbone interact. energy: 0.574 local terms energy: -114.520267 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070811 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.002 local terms energy: -169.336704 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.822 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -583.998641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462525 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.491 local terms energy: -161.427478 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.322369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701353 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.010 local terms energy: -161.607566 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.621 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -584.604918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919953 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.002 local terms energy: -158.658522 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.335 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -569.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.993804 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.503807 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.723 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -561.369258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389351 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.022 local terms energy: -134.243502 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -506.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504443 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -136.559 Base-Backbone interact. energy: -1.434 local terms energy: -134.760583 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.101208 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -133.742 Base-Backbone interact. energy: 0.193 local terms energy: -157.382935 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -471.929144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.929144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.219813 (E_RNA) where: Base-Base interactions energy: -359.445 where: short stacking energy: -124.320 Base-Backbone interact. energy: 1.383 local terms energy: -118.158639 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -464.056894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.728390 (E_RNA) where: Base-Base interactions energy: -343.991 where: short stacking energy: -123.772 Base-Backbone interact. energy: -2.172 local terms energy: -118.823224 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -606.674767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732708 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.003 local terms energy: -160.748294 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -51.765 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -589.255998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408797 (E_RNA) where: Base-Base interactions energy: -421.596 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.812059 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -584.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517674 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.005 local terms energy: -142.681031 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -584.688679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.688679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785053 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.002 local terms energy: -158.309252 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.470 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -567.465936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307821 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.001 local terms energy: -147.657667 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.452 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -570.516991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617331 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.021 local terms energy: -154.716897 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -517.814383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087651 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -137.339 Base-Backbone interact. energy: 1.613 local terms energy: -141.603714 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -511.214026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.419632 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.259 local terms energy: -129.396679 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -498.288150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.288150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775796 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -139.659 Base-Backbone interact. energy: 0.758 local terms energy: -119.240315 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -468.524664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.539721 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.410 local terms energy: -123.946399 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -612.165418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273705 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.042 local terms energy: -162.579667 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -594.961340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101130 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.001 local terms energy: -156.135136 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -588.694340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737553 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.075 local terms energy: -163.996617 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.055 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -577.825222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051247 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.011 local terms energy: -157.371817 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.294 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: 306 Temperature: 1.100000 Total energy: -568.032945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.032945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.385476 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.016 local terms energy: -154.828384 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -572.376691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706305 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.001 local terms energy: -148.170067 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -508.235497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.235497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.647468 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.196 local terms energy: -140.938664 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -520.963443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.963443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681597 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -143.098 Base-Backbone interact. energy: -1.018 local terms energy: -128.359251 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -39.046 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -509.167814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.167814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164825 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.835 local terms energy: -134.689944 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -487.582587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.582587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.469940 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.183 local terms energy: -137.092016 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.004296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293316 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -161.503782 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -591.275297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500059 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.243 local terms energy: -158.579185 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.361476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.361476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462296 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.000 local terms energy: -160.120902 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -589.150815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378725 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -159.513882 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -52.449 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -560.707579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857123 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.019 local terms energy: -153.584419 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -572.537476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658017 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.806567 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.650 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -522.609628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.124216 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.600 local terms energy: -138.177113 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -503.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595826 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -138.764 Base-Backbone interact. energy: 5.739 local terms energy: -137.088393 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -508.613287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.613287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699729 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -138.069 Base-Backbone interact. energy: 1.550 local terms energy: -133.629396 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -492.270935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.270935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.058123 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.801 local terms energy: -140.726792 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 5.787 (S_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: 308 Temperature: 0.900000 Total energy: -608.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477998 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.004 local terms energy: -166.540319 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.428869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780359 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.086407 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.590129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937349 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.935146 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -52.242 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -585.616237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288993 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.004 local terms energy: -158.065185 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -565.299841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658586 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.001 local terms energy: -154.964625 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.094229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311422 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.242 local terms energy: -146.153085 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -514.749781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.749781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.680843 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.603 local terms energy: -127.448489 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -508.708457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613618 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -138.179 Base-Backbone interact. energy: 0.037 local terms energy: -132.572219 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -41.774 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -498.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666917 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -138.163 Base-Backbone interact. energy: 0.843 local terms energy: -124.576823 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.050 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -487.828777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.828777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910680 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.371 local terms energy: -126.984945 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -37.625 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.655257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835049 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -172.564411 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -52.258 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -590.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536422 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -165.234 Base-Backbone interact. energy: 0.039 local terms energy: -159.152428 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -578.978116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285773 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.037997 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.846661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292331 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.004 local terms energy: -163.856258 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.913 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -571.363493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726843 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.053 local terms energy: -146.348575 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -562.162418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306796 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.016 local terms energy: -154.345375 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -502.381453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066386 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -143.859 Base-Backbone interact. energy: 5.042 local terms energy: -127.337971 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 2.685 (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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -518.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.518027 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -148.492 Base-Backbone interact. energy: 0.255 local terms energy: -127.227323 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -477.619861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.382417 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.272 local terms energy: -120.711227 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.064 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -498.821345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.821345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492058 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -133.113 Base-Backbone interact. energy: 0.886 local terms energy: -124.088038 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -601.644992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843574 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.005 local terms energy: -163.604788 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -598.076344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630198 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.005 local terms energy: -162.217535 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.249 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -590.612305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718628 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.885334 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.492 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -578.029950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202955 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.002 local terms energy: -156.154354 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.833 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: 310 Temperature: 1.100000 Total energy: -565.993174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453900 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -159.857 Base-Backbone interact. energy: 0.957 local terms energy: -152.327805 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -569.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888095 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.001 local terms energy: -146.731037 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -528.752358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.752358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.884988 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -143.266 Base-Backbone interact. energy: 2.507 local terms energy: -139.606524 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -504.807205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668349 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.543 local terms energy: -125.260198 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -490.221341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.221341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532806 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -131.500 Base-Backbone interact. energy: -1.628 local terms energy: -129.037385 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 3.311 (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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.172433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.172433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010259 (E_RNA) where: Base-Base interactions energy: -348.425 where: short stacking energy: -131.438 Base-Backbone interact. energy: -0.906 local terms energy: -134.679612 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.304 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.800201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914885 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.001 local terms energy: -163.713905 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.032 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -597.089609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.089609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194930 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -155.545169 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -591.295824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395040 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -164.663200 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -575.581057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968509 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.153 local terms energy: -154.912441 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -574.419024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479548 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.003 local terms energy: -148.381150 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -578.605453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758734 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.004 local terms energy: -150.464676 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.726 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -508.663372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.663372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608055 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -141.382 Base-Backbone interact. energy: -2.107 local terms energy: -127.161079 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -514.482863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833080 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -138.288 Base-Backbone interact. energy: 1.455 local terms energy: -134.278433 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -41.860 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -494.994328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.994328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.751655 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.383 local terms energy: -130.169290 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -36.301 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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -469.259035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.259035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.606805 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.092 local terms energy: -114.281692 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -603.326487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471922 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.239 local terms energy: -170.656618 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -592.403543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657272 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.001 local terms energy: -170.323007 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -585.277250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.525702 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.241 local terms energy: -154.966222 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -49.760 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.919794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.011296 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.258768 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -579.192664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751907 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.513567 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -576.286237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420644 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.007 local terms energy: -144.955063 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.134 (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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -522.256723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875493 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -146.704 Base-Backbone interact. energy: 6.653 local terms energy: -134.459769 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -516.829651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444000 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -141.942 Base-Backbone interact. energy: 0.485 local terms energy: -131.567884 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -500.794172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.632523 (E_RNA) where: Base-Base interactions energy: -356.101 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.974 local terms energy: -146.556815 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 2.838 (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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -470.238131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.238131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.550627 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.895 local terms energy: -132.179166 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -589.692443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189550 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.002 local terms energy: -163.036305 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -601.256728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440162 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.030 local terms energy: -164.299388 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -583.352662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714490 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.309 local terms energy: -163.944273 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.530762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015687 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.008 local terms energy: -167.785749 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.996 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -570.128572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297566 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.002 local terms energy: -154.275643 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -573.497973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676035 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.001 local terms energy: -149.922269 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.466 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -524.396755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.396755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.451374 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.433 local terms energy: -133.914768 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -517.632798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.632798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.916592 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -145.030 Base-Backbone interact. energy: 1.676 local terms energy: -135.125596 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.132 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -489.649387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.754222 (E_RNA) where: Base-Base interactions energy: -363.872 where: short stacking energy: -132.336 Base-Backbone interact. energy: 2.920 local terms energy: -129.801709 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -468.073864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.373538 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.797 local terms energy: -125.261265 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -600.435034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516104 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.001 local terms energy: -165.107902 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.074185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204397 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.002 local terms energy: -157.301471 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -589.776597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928949 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -154.050732 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -595.692841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145808 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -166.778 Base-Backbone interact. energy: 0.632 local terms energy: -167.165718 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.372463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.748887 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.239 local terms energy: -157.471566 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.900 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -569.228452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674509 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.280 local terms energy: -158.357022 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -47.961 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -506.060237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.060237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.566943 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.898 local terms energy: -125.483809 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -38.763 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -521.180724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.180724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296694 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -139.379 Base-Backbone interact. energy: 0.348 local terms energy: -150.705545 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -487.506195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.506195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218256 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -133.205 Base-Backbone interact. energy: 1.993 local terms energy: -131.332056 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -476.482783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.482783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.211782 (E_RNA) where: Base-Base interactions energy: -334.363 where: short stacking energy: -130.200 Base-Backbone interact. energy: -1.254 local terms energy: -144.594436 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.448608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.512345 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.000 local terms energy: -167.552237 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -590.190544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.190544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344037 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.000 local terms energy: -162.422330 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -586.570278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932649 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.000 local terms energy: -168.483531 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.902069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255811 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -158.722 Base-Backbone interact. energy: 0.309 local terms energy: -149.721672 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -575.268153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873641 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.123 local terms energy: -153.924885 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.010 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -514.442975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866086 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -144.393 Base-Backbone interact. energy: 0.581 local terms energy: -128.216888 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -39.869 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -572.193810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.193810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394695 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.004 local terms energy: -148.163205 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -507.324162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.324162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.127731 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -138.518 Base-Backbone interact. energy: 0.867 local terms energy: -127.419953 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -507.833398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.833398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683140 (E_RNA) where: Base-Base interactions energy: -383.558 where: short stacking energy: -136.798 Base-Backbone interact. energy: -1.237 local terms energy: -124.005530 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -464.207518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.207518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068194 (E_RNA) where: Base-Base interactions energy: -348.027 where: short stacking energy: -124.011 Base-Backbone interact. energy: 0.201 local terms energy: -118.242370 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -596.141514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.247096 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.074 local terms energy: -161.609228 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.272 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -593.723233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078063 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.240 local terms energy: -163.133473 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.773407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136014 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.333 local terms energy: -163.596881 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.892 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: 316 Temperature: 1.050000 Total energy: -593.273425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471724 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.044 local terms energy: -162.493759 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -580.043173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.043173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223735 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.003 local terms energy: -156.373873 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -524.470984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.411716 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.482 local terms energy: -139.094214 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 1.941 (S_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: 316 Temperature: 1.200000 Total energy: -566.665478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046358 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.001 local terms energy: -149.414754 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.020 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -510.058129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.816041 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -139.165 Base-Backbone interact. energy: 2.096 local terms energy: -136.822303 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -43.434 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -479.718002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.718002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084860 (E_RNA) where: Base-Base interactions energy: -356.310 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.264 local terms energy: -127.510645 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -499.354547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.354547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.105467 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -138.662 Base-Backbone interact. energy: 0.722 local terms energy: -125.550435 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -603.338180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.478904 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.007 local terms energy: -163.533193 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.772078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143504 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.001 local terms energy: -165.390310 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -586.434425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478725 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.005 local terms energy: -162.035213 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.070 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -581.440770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620716 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.044 local terms energy: -163.904622 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -577.967492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158127 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -148.811463 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.941547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314075 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -147.877753 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -502.293612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570782 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.660 local terms energy: -129.350739 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 2.277 (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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -512.650022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.650022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124778 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -141.211 Base-Backbone interact. energy: -1.524 local terms energy: -130.115904 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -495.322120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457262 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -140.920 Base-Backbone interact. energy: 0.351 local terms energy: -120.628260 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -493.129692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.129692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421602 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -135.740 Base-Backbone interact. energy: 1.714 local terms energy: -113.933006 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -596.936941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.193584 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -159.423577 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -600.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956216 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.246 local terms energy: -166.057484 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -52.178 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: 318 Temperature: 1.000000 Total energy: -589.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.977653 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -150.165425 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.064 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -580.122501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467686 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.003 local terms energy: -156.145908 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -579.895197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162768 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.043 local terms energy: -159.501142 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -569.836041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311508 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -160.485 Base-Backbone interact. energy: 1.651 local terms energy: -160.315946 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.784 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -516.398458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.398458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525381 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -144.683 Base-Backbone interact. energy: -1.223 local terms energy: -128.696889 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -503.395150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.395150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.420478 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -145.806 Base-Backbone interact. energy: 0.577 local terms energy: -123.897262 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.345 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: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -502.136348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.136348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.622228 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -130.803 Base-Backbone interact. energy: -0.440 local terms energy: -137.236626 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -478.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.861635 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -130.306 Base-Backbone interact. energy: 1.880 local terms energy: -126.769585 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.067101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253493 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.162253 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -593.811204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940945 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.063 local terms energy: -163.877112 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -587.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639071 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.588 local terms energy: -157.837408 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -586.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469323 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.000 local terms energy: -155.032473 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -572.802263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822217 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.579 local terms energy: -150.393095 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -568.689821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010080 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.002 local terms energy: -138.953571 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -504.894561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.894561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937863 (E_RNA) where: Base-Base interactions energy: -369.974 where: short stacking energy: -130.647 Base-Backbone interact. energy: 0.044 local terms energy: -136.008250 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.208 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -493.288484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.288484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.131680 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -130.712 Base-Backbone interact. energy: -1.641 local terms energy: -122.170940 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -498.462277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.462277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.911408 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -139.255 Base-Backbone interact. energy: 2.960 local terms energy: -130.931363 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -488.293543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.293543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432146 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -128.780 Base-Backbone interact. energy: 1.540 local terms energy: -122.909104 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.623921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.623921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714653 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.041 local terms energy: -165.790716 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.954915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992720 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.003 local terms energy: -158.651668 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.816207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160863 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.360 local terms energy: -155.395513 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.203 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -582.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201405 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.021 local terms energy: -153.977447 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -593.707545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781597 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.001 local terms energy: -161.670095 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -579.786869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841646 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.299 local terms energy: -161.283042 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.731 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -513.487238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.157761 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.481 local terms energy: -133.652406 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -40.552 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -487.029313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063619 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -138.157 Base-Backbone interact. energy: -1.309 local terms energy: -119.674759 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -35.287 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -503.901083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052104 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -132.945 Base-Backbone interact. energy: 0.191 local terms energy: -138.428720 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -487.727075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.727075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.056942 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -137.704 Base-Backbone interact. energy: 1.263 local terms energy: -130.663275 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.766958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.015248 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.002 local terms energy: -170.141800 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -586.401960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540509 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.003 local terms energy: -159.936375 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.388981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767054 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.004 local terms energy: -159.667955 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -581.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867498 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.292 local terms energy: -154.080133 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -573.152315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.152315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561127 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.006 local terms energy: -158.573787 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.215836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823671 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.010 local terms energy: -147.167265 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -48.711 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -525.281551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.281551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.002014 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.150 local terms energy: -138.208705 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -41.145 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: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -513.363987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.363987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038248 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -143.583 Base-Backbone interact. energy: 2.258 local terms energy: -121.848451 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -493.584757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578807 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -130.601 Base-Backbone interact. energy: 1.760 local terms energy: -138.874255 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -486.546471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.546471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.168477 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -140.777 Base-Backbone interact. energy: 2.665 local terms energy: -113.039730 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -605.050383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344252 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.991442 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -596.166880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391670 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.002 local terms energy: -164.630091 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817640 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -156.261578 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -578.193159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535225 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.000 local terms energy: -156.787354 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.877885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.877885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250591 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.891451 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.022 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.806523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318204 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.129 local terms energy: -147.324379 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -515.944397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.507734 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -145.908 Base-Backbone interact. energy: 2.257 local terms energy: -136.534185 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -500.521571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.018836 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -140.195 Base-Backbone interact. energy: 4.891 local terms energy: -127.585303 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -495.226182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.969597 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.925 local terms energy: -126.008700 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -35.566 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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -489.736414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983685 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -139.691 Base-Backbone interact. energy: 1.660 local terms energy: -137.356544 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.045220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450351 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.698594 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -591.986624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047114 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.005 local terms energy: -156.392279 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.372556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592090 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.003 local terms energy: -160.518038 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.635727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048152 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.144208 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -586.162033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420916 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.711647 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -562.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763080 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.004 local terms energy: -145.328469 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -505.384598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.384598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385744 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -143.611 Base-Backbone interact. energy: 2.254 local terms energy: -123.045093 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -478.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867282 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -136.442 Base-Backbone interact. energy: 0.132 local terms energy: -130.417324 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -489.470660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.470660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.068682 (E_RNA) where: Base-Base interactions energy: -362.454 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.699 local terms energy: -130.346895 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -474.650967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514497 (E_RNA) where: Base-Base interactions energy: -357.403 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.224 local terms energy: -122.252266 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -597.369399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524583 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -167.295 Base-Backbone interact. energy: 0.732 local terms energy: -161.758059 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -590.915034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716089 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.291 local terms energy: -162.365734 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.465 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -584.350107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409218 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.248 local terms energy: -164.381465 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.884388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045432 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.007 local terms energy: -152.768265 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.075 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158046 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -149.942933 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.868813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372587 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.294 local terms energy: -154.601167 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -509.552170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.552170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176841 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.189 local terms energy: -141.652171 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -504.468673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.468673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.649176 (E_RNA) where: Base-Base interactions energy: -362.109 where: short stacking energy: -137.420 Base-Backbone interact. energy: 1.362 local terms energy: -146.030943 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -476.073368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.662254 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -146.810 Base-Backbone interact. energy: 2.440 local terms energy: -112.003863 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -477.018415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473125 (E_RNA) where: Base-Base interactions energy: -354.457 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.578 local terms energy: -123.437658 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.275112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310554 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.001 local terms energy: -162.777175 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.675803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876460 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.003 local terms energy: -162.950666 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -587.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905219 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.131 local terms energy: -168.560408 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.312 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314016 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.158 local terms energy: -156.335649 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -569.824861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.824861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301078 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.010 local terms energy: -151.540453 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -567.076539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468468 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.003 local terms energy: -154.690665 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -48.310 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -530.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.362150 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -142.699 Base-Backbone interact. energy: 0.552 local terms energy: -140.902864 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -507.381556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.381556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125886 (E_RNA) where: Base-Base interactions energy: -375.876 where: short stacking energy: -144.108 Base-Backbone interact. energy: -1.429 local terms energy: -130.821405 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.795 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -475.965065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.652018 (E_RNA) where: Base-Base interactions energy: -353.617 where: short stacking energy: -125.353 Base-Backbone interact. energy: 0.356 local terms energy: -126.390346 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -479.003956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.003956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274300 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.057 local terms energy: -120.565512 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693012 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.240 local terms energy: -172.881888 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -589.799572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985638 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.003 local terms energy: -167.261716 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.142224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489107 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.003 local terms energy: -170.223949 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.559 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: 326 Temperature: 1.050000 Total energy: -594.644176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920697 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -160.606347 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -567.546546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994797 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.001 local terms energy: -142.924307 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -571.610664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949748 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.001 local terms energy: -153.749052 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -513.735695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.735695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.346076 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -141.867 Base-Backbone interact. energy: 0.451 local terms energy: -130.232610 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.388 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -507.995808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.669392 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -134.232 Base-Backbone interact. energy: 0.301 local terms energy: -136.406954 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.790 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -470.088102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.088102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.160867 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.165 local terms energy: -117.169470 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -475.460862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.007594 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -130.239 Base-Backbone interact. energy: 4.039 local terms energy: -130.649114 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 3.547 (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: 327 Temperature: 0.900000 Total energy: -596.193512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379826 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.043 local terms energy: -166.849192 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.196193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335970 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.077 local terms energy: -158.286517 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233342 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.003 local terms energy: -155.591944 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -583.084144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379004 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -157.633 Base-Backbone interact. energy: 0.006 local terms energy: -164.973379 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -50.264 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.004922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269560 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.001 local terms energy: -146.833431 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -564.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070345 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.005 local terms energy: -146.447853 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -514.335202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880083 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -140.415 Base-Backbone interact. energy: -1.393 local terms energy: -133.820361 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -514.083552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.083552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012766 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -142.078 Base-Backbone interact. energy: 0.043 local terms energy: -129.361801 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -478.997669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.997669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.335478 (E_RNA) where: Base-Base interactions energy: -350.151 where: short stacking energy: -129.808 Base-Backbone interact. energy: 0.527 local terms energy: -135.154815 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -483.063040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.063040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.986748 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -130.826 Base-Backbone interact. energy: -2.830 local terms energy: -136.177987 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -604.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829975 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.211 local terms energy: -168.909660 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -588.162915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444048 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.477 local terms energy: -160.238956 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.281 (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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.058116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301431 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.001 local terms energy: -165.673505 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -594.374052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631516 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.051 local terms energy: -165.616001 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.357293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602866 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.008 local terms energy: -154.927831 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -577.458937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556458 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.001 local terms energy: -147.365003 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -525.716574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.716574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.084126 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -136.429 Base-Backbone interact. energy: -1.552 local terms energy: -133.362454 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -505.718648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632247 (E_RNA) where: Base-Base interactions energy: -367.471 where: short stacking energy: -139.168 Base-Backbone interact. energy: 0.564 local terms energy: -139.725291 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -486.637561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.637561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.160591 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -135.507 Base-Backbone interact. energy: 4.124 local terms energy: -127.765956 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -462.453245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.453245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.706830 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -133.178 Base-Backbone interact. energy: 0.745 local terms energy: -122.881430 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 7.254 (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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -606.057753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196035 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.175 local terms energy: -169.862569 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.029012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448278 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.003 local terms energy: -168.679978 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -578.792442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120215 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.002 local terms energy: -152.839749 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -578.751799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.751799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980357 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.004 local terms energy: -153.664429 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.014 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.479407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532631 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.084 local terms energy: -165.125763 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -562.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881921 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.003 local terms energy: -149.600999 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -520.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.072780 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -138.514 Base-Backbone interact. energy: 2.990 local terms energy: -133.528394 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -38.893 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -500.481819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.278087 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.755 local terms energy: -127.889474 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -496.650741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976176 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.592 local terms energy: -134.838878 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -459.271691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.271691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.498187 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.785 local terms energy: -106.229850 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737899 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.003 local terms energy: -166.960790 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -591.634933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846830 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.002 local terms energy: -168.688627 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.751538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966127 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.042 local terms energy: -156.124844 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -46.725 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -580.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786110 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.296 local terms energy: -157.127224 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -50.116 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -572.392737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589858 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.003 local terms energy: -146.682604 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.322 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.547479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.692839 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.016 local terms energy: -149.998592 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -513.281137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.281137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.519943 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.701 local terms energy: -134.819317 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -33.540 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -512.332156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741770 (E_RNA) where: Base-Base interactions energy: -379.810 where: short stacking energy: -136.204 Base-Backbone interact. energy: 4.690 local terms energy: -137.621226 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -469.043937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809789 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.549 local terms energy: -130.164340 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.196 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -492.348422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.495661 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -129.237 Base-Backbone interact. energy: 2.739 local terms energy: -129.182179 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -613.217394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.217394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.305973 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.001 local terms energy: -171.835803 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -586.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776126 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.750715 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.246 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: 331 Temperature: 1.000000 Total energy: -585.187023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325354 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.124 local terms energy: -161.055210 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.130708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.371517 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.000 local terms energy: -157.877159 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.346 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -573.334731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532255 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.001 local terms energy: -155.500104 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -51.008 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -569.209087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460320 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.001 local terms energy: -147.791428 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.637 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -507.376876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.507227 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -138.749 Base-Backbone interact. energy: 0.638 local terms energy: -127.488000 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -40.615 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -508.532300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.532300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457076 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -134.036 Base-Backbone interact. energy: 0.706 local terms energy: -143.475984 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -492.228149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.311318 (E_RNA) where: Base-Base interactions energy: -355.215 where: short stacking energy: -125.018 Base-Backbone interact. energy: 0.031 local terms energy: -138.127491 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -475.866720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.866720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.480292 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -130.689 Base-Backbone interact. energy: 2.632 local terms energy: -121.712259 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -36.700 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -593.400754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487839 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.593885 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.335550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418971 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.001 local terms energy: -157.813254 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -577.563018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052986 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.002 local terms energy: -150.839477 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -585.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084874 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.000 local terms energy: -161.113768 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -577.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061478 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.260 local terms energy: -157.326261 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.181 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -576.440185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825351 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.002 local terms energy: -137.146907 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.738 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -514.558823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708434 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.414 local terms energy: -130.738626 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -519.579464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.525962 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.463 local terms energy: -132.406656 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -500.223529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.223529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535457 (E_RNA) where: Base-Base interactions energy: -362.568 where: short stacking energy: -127.120 Base-Backbone interact. energy: 0.929 local terms energy: -138.897172 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -469.663877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.663877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.447132 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -135.093 Base-Backbone interact. energy: 0.265 local terms energy: -108.980362 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -36.006 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -600.632080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771789 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.001 local terms energy: -164.575355 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -592.875399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027305 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.005 local terms energy: -160.595542 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.888 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -574.379461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049555 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.182 local terms energy: -156.914144 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.967 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.763171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032708 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.165225 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -580.486179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927752 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.136 local terms energy: -159.868075 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.709 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -560.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339142 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.001 local terms energy: -148.165134 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.830 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -510.211038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.211038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631416 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -135.805 Base-Backbone interact. energy: 1.353 local terms energy: -127.115019 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -513.623570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409690 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.100 local terms energy: -130.983222 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 3.786 (S_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: 333 Temperature: 1.300000 Total energy: -501.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.936539 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -133.343 Base-Backbone interact. energy: 1.552 local terms energy: -130.042328 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -475.143879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.143879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.201300 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -132.088 Base-Backbone interact. energy: 2.887 local terms energy: -121.344942 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.083978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.083978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116240 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.042 local terms energy: -168.356112 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -590.916987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283406 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.201 local terms energy: -165.883341 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.755 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -588.669300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.669300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.683692 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.119 local terms energy: -159.231156 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.959 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -582.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636504 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -161.330691 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.247 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -582.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389996 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.001 local terms energy: -160.393299 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -572.537591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805398 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.003 local terms energy: -154.375729 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -519.893287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.893287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.393205 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -145.549 Base-Backbone interact. energy: 2.619 local terms energy: -136.508935 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -498.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094090 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -137.758 Base-Backbone interact. energy: 1.972 local terms energy: -127.724580 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -35.403 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -483.908373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.908373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.901630 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.815 local terms energy: -121.568147 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -38.836 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: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -492.425598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.425598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.947970 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.294 local terms energy: -124.015961 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.482740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674282 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.000 local terms energy: -163.940400 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.658 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -601.705723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788344 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -168.594030 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.074310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541924 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.575 local terms energy: -159.489450 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.043246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422302 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.004 local terms energy: -167.632126 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -51.287 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -571.728419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.150953 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.128 local terms energy: -154.699976 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -51.903 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -556.007434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317526 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.009 local terms energy: -146.311231 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.805 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -519.378534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385911 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -142.776 Base-Backbone interact. energy: -1.761 local terms energy: -134.303907 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -497.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.118143 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.214 local terms energy: -136.756364 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -41.067 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -490.524323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.081143 (E_RNA) where: Base-Base interactions energy: -348.846 where: short stacking energy: -129.184 Base-Backbone interact. energy: 1.057 local terms energy: -144.450131 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 1.557 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -468.749048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835709 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -132.926 Base-Backbone interact. energy: 2.005 local terms energy: -114.540611 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 6.087 (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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -598.103380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203368 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.001 local terms energy: -166.301818 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -594.518230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653428 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.002 local terms energy: -155.766074 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.232 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -590.367175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606180 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.002 local terms energy: -157.291112 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -577.038835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821378 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.000 local terms energy: -156.563159 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -45.299 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -580.153781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278674 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.003 local terms energy: -149.502107 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -551.508673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.508673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893174 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.004 local terms energy: -155.542346 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.093 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -513.913590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.913590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435733 (E_RNA) where: Base-Base interactions energy: -381.568 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.563 local terms energy: -132.304685 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -38.821 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -501.316584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.778183 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -137.527 Base-Backbone interact. energy: -1.861 local terms energy: -126.351132 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -504.314412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.314412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069192 (E_RNA) where: Base-Base interactions energy: -373.560 where: short stacking energy: -134.113 Base-Backbone interact. energy: -1.188 local terms energy: -130.321080 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -505.270483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687347 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -137.439 Base-Backbone interact. energy: 1.032 local terms energy: -128.296109 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -601.312537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.348441 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.002 local terms energy: -163.907065 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -598.568524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942857 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.007 local terms energy: -158.764628 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -583.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416296 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.001 local terms energy: -157.224390 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -580.778711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307073 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.122 local terms energy: -165.383315 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.376 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -573.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595661 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.004 local terms energy: -153.872252 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.233477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552134 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.017 local terms energy: -149.242409 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -517.442135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.047898 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -138.209 Base-Backbone interact. energy: 2.053 local terms energy: -131.619514 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -504.472543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.472543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.351980 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -144.357 Base-Backbone interact. energy: 2.707 local terms energy: -129.664747 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -39.969 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -498.092431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.092431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.483431 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.150 local terms energy: -129.471952 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.391 (S_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: 337 Temperature: 1.350000 Total energy: -499.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369680 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -127.087 Base-Backbone interact. energy: -1.143 local terms energy: -138.588475 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -613.968496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.139485 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.125 local terms energy: -169.650129 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -591.604319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723646 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.000 local terms energy: -167.692052 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.001 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.144966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.627966 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.005 local terms energy: -159.111871 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -575.536806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.039079 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.001 local terms energy: -159.480620 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -52.026 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.590852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.028890 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.302 local terms energy: -162.934538 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -560.080705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279158 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.281 local terms energy: -148.195922 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -504.649076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.533534 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.361 local terms energy: -129.571271 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -35.775 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -518.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171813 (E_RNA) where: Base-Base interactions energy: -377.811 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.323 local terms energy: -141.620327 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -489.644150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.644150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.793195 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -144.039 Base-Backbone interact. energy: 1.544 local terms energy: -109.247609 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -485.579236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.579236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047408 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -129.554 Base-Backbone interact. energy: 5.292 local terms energy: -126.703051 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -602.924491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.924491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579719 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.003 local terms energy: -157.199213 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.777 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -591.858940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872138 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.066711 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -592.752803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806414 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.002 local terms energy: -167.512955 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.186789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851268 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.000 local terms energy: -163.545833 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.159368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298921 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.002 local terms energy: -158.358935 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.851919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.851919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164014 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.014 local terms energy: -152.041414 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -517.612320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.612320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209433 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.656 local terms energy: -119.176016 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.797 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -512.084619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449744 (E_RNA) where: Base-Base interactions energy: -375.236 where: short stacking energy: -139.030 Base-Backbone interact. energy: 1.664 local terms energy: -139.877553 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.199 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -511.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214678 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.654 local terms energy: -125.726417 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -462.569959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.569959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.509095 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.082 local terms energy: -105.375757 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -600.997632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299999 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.003 local terms energy: -170.149330 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -591.676536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165751 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.001 local terms energy: -159.269849 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -583.675317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997790 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.001 local terms energy: -161.698827 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -589.652280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890198 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.000 local terms energy: -158.649573 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.548 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: 340 Temperature: 1.100000 Total energy: -581.487980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.487980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794592 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.124 local terms energy: -151.686261 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -550.086336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.086336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354534 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.017 local terms energy: -146.123590 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.268 (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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -531.233118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.233118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.597643 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.192 local terms energy: -143.414271 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -509.677811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581582 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.558 local terms energy: -154.118013 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -495.338057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.338057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.076967 (E_RNA) where: Base-Base interactions energy: -374.417 where: short stacking energy: -138.651 Base-Backbone interact. energy: 1.527 local terms energy: -125.186680 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.739 (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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -476.332995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.261827 (E_RNA) where: Base-Base interactions energy: -361.300 where: short stacking energy: -130.864 Base-Backbone interact. energy: 2.277 local terms energy: -118.239018 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198536 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.004 local terms energy: -166.692082 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -595.717079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915373 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.006 local terms energy: -169.431185 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -586.627474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733703 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.003 local terms energy: -155.645124 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259442 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.240 local terms energy: -165.071330 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.536758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.536758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707959 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.161 local terms energy: -160.411711 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -575.608948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076265 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.238 local terms energy: -156.698517 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -516.280826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880494 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -140.667 Base-Backbone interact. energy: 1.558 local terms energy: -132.460897 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -504.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.135179 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.566 local terms energy: -133.399970 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -527.293711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.093602 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.340 local terms energy: -148.730584 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -510.384577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.263941 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -137.164 Base-Backbone interact. energy: 3.705 local terms energy: -139.138946 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.336668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624824 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.042 local terms energy: -163.250728 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -591.974613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.974613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047545 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -162.355 Base-Backbone interact. energy: 0.623 local terms energy: -166.544172 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.458 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -591.995813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185092 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.295 local terms energy: -163.369843 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -577.220512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597398 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.004 local terms energy: -159.558103 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -567.161333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498002 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.020 local terms energy: -147.143032 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.897 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -561.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823539 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.326 local terms energy: -147.098843 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -516.267932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.267932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.827412 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -140.507 Base-Backbone interact. energy: 4.520 local terms energy: -136.750233 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -489.970943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.970943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.628577 (E_RNA) where: Base-Base interactions energy: -357.950 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.241 local terms energy: -136.437914 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -508.317903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.710185 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.016 local terms energy: -116.599633 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 1.392 (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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -501.099762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137409 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -131.886 Base-Backbone interact. energy: -1.336 local terms energy: -135.158895 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -600.716653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805000 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.000 local terms energy: -159.339811 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.720973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988051 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.001 local terms energy: -160.717693 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.500871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701178 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.044 local terms energy: -160.277024 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -583.277009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653535 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.002 local terms energy: -157.625287 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -585.897880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296006 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -165.066873 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -560.848898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697470 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.005 local terms energy: -144.758359 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.149 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -504.660436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.660436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.980345 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.481 local terms energy: -136.150814 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -492.986970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.493424 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.227 local terms energy: -131.822460 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -503.886586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.886586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967849 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -139.588 Base-Backbone interact. energy: 4.554 local terms energy: -131.508003 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -491.205381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.205381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.920647 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.336 local terms energy: -124.993827 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989409 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -168.844 Base-Backbone interact. energy: 1.283 local terms energy: -164.626271 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -602.448796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524921 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.002 local terms energy: -159.008959 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.123 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: 344 Temperature: 1.000000 Total energy: -593.170473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352857 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.000 local terms energy: -156.478634 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.288902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574822 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.004 local terms energy: -150.579932 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -574.873111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700143 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.536290 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -48.512 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -564.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875202 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.001 local terms energy: -153.613064 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -46.324 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -532.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284608 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.738 local terms energy: -144.856590 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -496.640153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.244097 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -137.312 Base-Backbone interact. energy: 0.384 local terms energy: -133.470916 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -496.907141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620269 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -133.103 Base-Backbone interact. energy: 2.717 local terms energy: -130.049504 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -497.531147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107030 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -134.498 Base-Backbone interact. energy: -0.249 local terms energy: -125.243046 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -596.876739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620262 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.000 local terms energy: -164.468678 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -595.744343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249240 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.041 local terms energy: -164.818642 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -52.475 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -585.326907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839739 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.003 local terms energy: -159.751060 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -577.642117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950363 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.240 local terms energy: -159.582857 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.881 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.346673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826939 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.573715 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -532.165142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843504 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -144.330 Base-Backbone interact. energy: 1.165 local terms energy: -140.750796 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -568.460350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647327 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.013 local terms energy: -155.388679 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -501.907750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.109449 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.262 local terms energy: -133.510197 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -38.935 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -496.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433686 (E_RNA) where: Base-Base interactions energy: -374.637 where: short stacking energy: -139.575 Base-Backbone interact. energy: 5.806 local terms energy: -129.602702 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -472.958981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.988417 (E_RNA) where: Base-Base interactions energy: -356.623 where: short stacking energy: -131.597 Base-Backbone interact. energy: 1.127 local terms energy: -119.493092 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -594.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931208 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.002 local terms energy: -167.789534 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.714193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831804 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.001 local terms energy: -169.382219 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -582.069341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321100 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.237365 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -577.887636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342568 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.239777 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.318 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -578.399573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.570288 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.004 local terms energy: -154.647886 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -522.451261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.451261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876710 (E_RNA) where: Base-Base interactions energy: -391.402 where: short stacking energy: -139.589 Base-Backbone interact. energy: 2.141 local terms energy: -135.266002 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -552.817169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964554 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.001 local terms energy: -147.190117 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.702 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -507.319227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.820991 (E_RNA) where: Base-Base interactions energy: -376.778 where: short stacking energy: -133.158 Base-Backbone interact. energy: 2.046 local terms energy: -133.529271 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -476.280715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.396209 (E_RNA) where: Base-Base interactions energy: -350.531 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.273 local terms energy: -127.592342 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -489.057760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.516863 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.370 local terms energy: -125.401947 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.160767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265633 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.290 local terms energy: -160.853947 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106857 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -168.553473 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -580.153578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428548 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.002 local terms energy: -152.601852 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -585.175236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496299 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.000 local terms energy: -160.879899 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.220 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -580.462174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753196 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.005 local terms energy: -154.498281 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -562.037880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.037880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230611 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.003 local terms energy: -145.206165 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.556 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: 347 Temperature: 1.200000 Total energy: -517.955783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.955783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811579 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -139.145 Base-Backbone interact. energy: 0.879 local terms energy: -141.401610 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -502.890422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.529992 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -138.580 Base-Backbone interact. energy: 1.137 local terms energy: -140.514638 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -505.168636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.168636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985313 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.813 local terms energy: -126.195117 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -481.718196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.718196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.888841 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.779 local terms energy: -125.114287 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -588.165385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406967 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.008 local terms energy: -149.647489 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -594.193153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668620 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.343 local terms energy: -167.259258 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.362586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.592080 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.000 local terms energy: -171.762737 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.076200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461619 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.043 local terms energy: -150.675627 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.385 (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: 348 Temperature: 1.100000 Total energy: -563.492071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.541578 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.009 local terms energy: -148.506698 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.625 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -551.060776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568131 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.001 local terms energy: -139.867633 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.788 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -534.118559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.118559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371826 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -147.712 Base-Backbone interact. energy: 0.610 local terms energy: -131.900808 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -497.802594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.802594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.656135 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -135.128 Base-Backbone interact. energy: 1.087 local terms energy: -130.753079 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -479.422844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.422844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.736487 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -131.934 Base-Backbone interact. energy: 1.877 local terms energy: -116.924772 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -475.631259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.631259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.891578 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.872 local terms energy: -132.948744 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -600.484283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623120 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.001 local terms energy: -164.696278 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.221 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.666391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811557 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.020 local terms energy: -159.242036 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -591.490104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801039 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.125 local terms energy: -161.190539 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -577.657576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788692 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.158 local terms energy: -162.526245 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -561.527279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.527279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968133 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.044 local terms energy: -152.390452 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.565057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922236 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.022 local terms energy: -150.959064 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.084197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.084197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.534871 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -145.320 Base-Backbone interact. energy: 2.580 local terms energy: -130.420358 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -498.082569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.082569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.648280 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.447 local terms energy: -136.302176 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -494.253581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.689496 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.725 local terms energy: -132.032268 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 5.436 (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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -479.430247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.032004 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -137.034 Base-Backbone interact. energy: 1.613 local terms energy: -126.031091 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -601.024567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.024567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.383137 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.002 local terms energy: -167.501182 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.537 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -595.681295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143477 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -162.196300 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.941 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -602.953461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209501 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.123 local terms energy: -159.166383 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931524 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.747349 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -52.644 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -581.730375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.730375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875234 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.000 local terms energy: -164.828187 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.145 (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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -568.941665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563165 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.001 local terms energy: -152.147829 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -49.621 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -530.091491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409011 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.430 local terms energy: -138.483309 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -40.505 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -493.889539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.643226 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.198 local terms energy: -130.034898 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -507.482920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.482920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.541571 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.798 local terms energy: -137.439581 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -484.849845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.849845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036347 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.550 local terms energy: -125.424911 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -39.476 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.631350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.631350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696496 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -162.969646 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.758 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.330418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436468 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.001 local terms energy: -170.434403 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.815872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100753 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.000 local terms energy: -164.727724 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -577.102876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422479 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.002 local terms energy: -146.840204 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -564.226157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531558 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.221311 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -577.037506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334956 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.001 local terms energy: -158.052599 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -523.145457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835226 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -141.067 Base-Backbone interact. energy: 1.625 local terms energy: -145.224209 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -503.591897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.591897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294347 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -141.938 Base-Backbone interact. energy: 0.547 local terms energy: -118.373901 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -36.674 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -485.574582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.437899 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -130.931 Base-Backbone interact. energy: 4.276 local terms energy: -132.074967 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -478.826832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.826832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.808238 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -131.418 Base-Backbone interact. energy: 1.932 local terms energy: -113.215548 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.318712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.318712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544371 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -165.488604 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -52.392 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.532718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706570 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.002 local terms energy: -161.012381 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -52.184 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -586.903368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219968 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.025 local terms energy: -156.796323 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.439 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -583.286221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.578103 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -152.101807 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -569.857407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010804 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.404 local terms energy: -150.286188 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -562.019409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383996 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.000 local terms energy: -143.720748 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -518.753023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337618 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.556 local terms energy: -127.720641 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -511.937028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247245 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.558 local terms energy: -128.740037 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -39.508 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -507.521368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.521368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559069 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.624 local terms energy: -131.943599 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.844 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -483.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.221815 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.448 local terms energy: -126.705160 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -601.957510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.093685 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.002 local terms energy: -168.925460 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -593.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900267 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.122 local terms energy: -159.789829 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.336917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850749 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.004 local terms energy: -156.306638 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -582.153856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552181 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.004 local terms energy: -154.051153 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -582.750458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.750458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035779 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.002 local terms energy: -157.685948 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.549 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -561.077073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903612 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.011 local terms energy: -148.773855 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -517.693384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.693384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.212749 (E_RNA) where: Base-Base interactions energy: -380.940 where: short stacking energy: -141.262 Base-Backbone interact. energy: 0.021 local terms energy: -137.294106 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.648 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -503.228205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.228205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623839 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -133.797 Base-Backbone interact. energy: 0.342 local terms energy: -133.180659 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.191 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -483.536922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.536922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.644893 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -124.972 Base-Backbone interact. energy: -1.494 local terms energy: -126.050857 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -474.178502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.178502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.609926 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.184 local terms energy: -111.238653 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.009640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189348 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -166.222754 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.234 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: 354 Temperature: 0.950000 Total energy: -589.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605853 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.289 local terms energy: -164.204055 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.954895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379031 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.041 local terms energy: -157.974527 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -589.798345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189060 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.008 local terms energy: -162.664054 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.256 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -559.977443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.052064 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.001 local terms energy: -144.804225 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -46.072 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -576.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203554 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.041 local terms energy: -161.332627 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -510.830445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188129 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -145.046 Base-Backbone interact. energy: 1.678 local terms energy: -125.779234 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -39.249 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: 354 Temperature: 1.250000 Total energy: -499.712780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395828 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -138.881 Base-Backbone interact. energy: 0.125 local terms energy: -122.786261 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -39.725 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -485.287454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.644721 (E_RNA) where: Base-Base interactions energy: -370.227 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.489 local terms energy: -119.928318 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -478.875127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170080 (E_RNA) where: Base-Base interactions energy: -356.898 where: short stacking energy: -124.029 Base-Backbone interact. energy: 2.854 local terms energy: -125.126644 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -36.544 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.444651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594755 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.003 local terms energy: -163.888020 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.529426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733601 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.011 local terms energy: -165.504168 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.094448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476655 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -165.244 Base-Backbone interact. energy: 0.387 local terms energy: -163.713201 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -565.349918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.499933 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.005 local terms energy: -141.275349 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -570.105569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343401 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.012 local terms energy: -151.071635 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -47.691 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -529.949143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.248369 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -141.653 Base-Backbone interact. energy: 0.515 local terms energy: -140.318307 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.842 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -555.251954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957098 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.004 local terms energy: -148.210037 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.060 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -491.238875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.238875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.515047 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -137.593 Base-Backbone interact. energy: 2.491 local terms energy: -124.096350 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -488.673026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032687 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -130.899 Base-Backbone interact. energy: 3.776 local terms energy: -126.873544 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -482.152083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.152083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.810405 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.346 local terms energy: -131.831699 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.136130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172478 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.750479 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.814279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945355 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.001 local terms energy: -160.479440 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -593.509501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662610 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.005 local terms energy: -167.522327 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.725221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.725221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088432 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.005 local terms energy: -150.561501 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -580.543697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743016 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.000 local terms energy: -161.888325 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -526.145336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.145336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680854 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -143.316 Base-Backbone interact. energy: 3.073 local terms energy: -152.647933 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.835833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958883 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.216 local terms energy: -150.962437 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -493.722558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.722558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509558 (E_RNA) where: Base-Base interactions energy: -366.603 where: short stacking energy: -130.722 Base-Backbone interact. energy: 0.530 local terms energy: -128.436345 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -32.994 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -475.341576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.157721 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.363 local terms energy: -121.485489 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -490.916514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.935004 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -133.175 Base-Backbone interact. energy: -1.601 local terms energy: -127.300580 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 5.018 (S_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: 357 Temperature: 0.900000 Total energy: -604.784548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804242 (E_RNA) where: Base-Base interactions energy: -435.383 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.002 local terms energy: -169.418967 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.299 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -596.017247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414805 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.043 local terms energy: -164.741054 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.862 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.047488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335818 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.575 local terms energy: -166.715515 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -574.200449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.457604 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.014 local terms energy: -148.418053 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -562.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185586 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.309 local terms energy: -153.183300 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -564.942497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171261 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.007 local terms energy: -150.554925 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -536.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.358316 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -146.152 Base-Backbone interact. energy: 0.863 local terms energy: -135.059293 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.788133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.788133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.548440 (E_RNA) where: Base-Base interactions energy: -370.688 where: short stacking energy: -132.531 Base-Backbone interact. energy: 1.049 local terms energy: -142.909289 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -481.588611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.588611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.188016 (E_RNA) where: Base-Base interactions energy: -360.548 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.020 local terms energy: -122.620452 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.648 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -489.333458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.921501 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.259 local terms energy: -116.803171 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.553704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727933 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.012 local terms energy: -162.152438 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.008 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.095070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589068 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.047 local terms energy: -176.741973 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663768 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.001 local terms energy: -154.026741 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.532 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.376363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621013 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.213 local terms energy: -174.620753 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -560.584085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876893 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.001 local terms energy: -149.839892 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -51.046 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -557.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891653 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.010 local terms energy: -154.177798 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.870 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: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -529.926198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835472 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -146.716 Base-Backbone interact. energy: 6.836 local terms energy: -142.526774 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -506.354336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.354336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.784245 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -138.554 Base-Backbone interact. energy: 1.201 local terms energy: -133.537911 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 5.430 (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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -489.329605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238468 (E_RNA) where: Base-Base interactions energy: -368.745 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.295 local terms energy: -121.480990 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -474.400230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721908 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.060 local terms energy: -107.749351 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: 0.409 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.582905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.709707 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.003 local terms energy: -169.878386 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -595.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168412 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.003 local terms energy: -169.720233 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.482 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: 359 Temperature: 1.000000 Total energy: -580.473243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901536 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.001 local terms energy: -150.112707 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -584.461723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073913 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.426 local terms energy: -165.081340 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -578.057873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481612 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.017 local terms energy: -157.797584 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -565.419693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757082 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.005 local terms energy: -143.453082 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -515.551757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.551757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632214 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.378 local terms energy: -126.111845 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -508.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.548903 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.217 local terms energy: -146.871300 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -518.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.159899 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.379 local terms energy: -135.296499 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 3.455 (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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -497.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.066177 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.466 local terms energy: -123.356358 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -602.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162558 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -170.221065 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.278 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -594.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772967 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.000 local terms energy: -161.690915 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -602.459800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515988 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.000 local terms energy: -167.127827 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -593.897318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065661 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.043 local terms energy: -164.853039 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -576.438228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720544 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.013 local terms energy: -150.069203 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -561.661605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128047 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.006 local terms energy: -145.768271 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -522.008938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267871 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -138.870 Base-Backbone interact. energy: 2.181 local terms energy: -139.047321 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -504.037607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.037607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.766013 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.791 local terms energy: -125.417397 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -493.826192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.826192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.466424 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -134.113 Base-Backbone interact. energy: 2.965 local terms energy: -127.224841 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -34.747 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -494.576357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749271 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -132.264 Base-Backbone interact. energy: 1.492 local terms energy: -129.844199 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -604.011132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083438 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -163.294658 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.156 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.394834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.394834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693362 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.124 local terms energy: -159.624209 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.065 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -590.426775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602115 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -161.133767 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -585.525929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729774 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.157 local terms energy: -163.037368 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -570.826369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136202 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.042 local terms energy: -153.343242 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.551 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -573.468248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085862 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -158.213 Base-Backbone interact. energy: 0.034 local terms energy: -148.582639 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -519.690318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419577 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.090 local terms energy: -139.394504 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -39.592 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -506.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.469099 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -136.626 Base-Backbone interact. energy: -1.154 local terms energy: -140.252857 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -39.732 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -482.839499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053720 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -132.969 Base-Backbone interact. energy: 1.721 local terms energy: -113.065752 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -35.778 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -485.075940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.075940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.368478 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.416 local terms energy: -141.111296 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -595.422028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437948 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.008 local terms energy: -164.476655 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629804 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.218 local terms energy: -168.049968 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.410 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: 362 Temperature: 1.000000 Total energy: -588.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173693 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.002 local terms energy: -157.617021 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -52.371 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.952769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020077 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -152.532814 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.599 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -574.184221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806987 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.015 local terms energy: -150.957522 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -49.757 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -562.422738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320589 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.006 local terms energy: -141.294551 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.478 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -524.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.817827 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -147.558 Base-Backbone interact. energy: 0.654 local terms energy: -130.269117 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -511.218515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.218515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.673261 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -136.611 Base-Backbone interact. energy: 2.689 local terms energy: -139.486410 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -40.662 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -497.032223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.642593 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.768 local terms energy: -109.402316 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -36.962 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -470.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.775359 (E_RNA) where: Base-Base interactions energy: -353.521 where: short stacking energy: -126.658 Base-Backbone interact. energy: -1.527 local terms energy: -116.728032 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.961407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003296 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.206335 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.839 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -600.080964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.325230 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.003 local terms energy: -166.066785 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -52.678 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: 363 Temperature: 1.000000 Total energy: -590.488742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736575 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.960335 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.252 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: 363 Temperature: 1.050000 Total energy: -585.656256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054948 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.240 local terms energy: -150.901706 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.037686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453545 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.221 local terms energy: -160.238256 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -548.408153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982522 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.001 local terms energy: -141.607678 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -512.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.622517 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -137.734 Base-Backbone interact. energy: 0.374 local terms energy: -137.896074 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -532.187240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859767 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -141.571 Base-Backbone interact. energy: 0.127 local terms energy: -145.128637 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -503.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408540 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -144.738 Base-Backbone interact. energy: -1.299 local terms energy: -132.274999 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -474.510560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.105277 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.121 local terms energy: -127.029838 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 1.595 (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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -599.685687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033163 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.000 local terms energy: -169.744472 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -52.108 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -596.187637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588359 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.003 local terms energy: -164.269414 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.470 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -593.512587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.512587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606490 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.015 local terms energy: -164.542725 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.672 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -580.241110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802564 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.001 local terms energy: -159.120361 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -573.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432578 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.003 local terms energy: -150.139383 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.459 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: 364 Temperature: 1.150000 Total energy: -557.873476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258989 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.004 local terms energy: -153.633195 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.055 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -520.013727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.013727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.229388 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -139.471 Base-Backbone interact. energy: -1.777 local terms energy: -134.919269 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -500.292029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.292029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.054197 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -137.078 Base-Backbone interact. energy: -1.059 local terms energy: -126.350992 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -501.962423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.424683 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.535 local terms energy: -139.882111 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -490.428551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940384 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.603 local terms energy: -124.779123 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -604.035001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433904 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -165.063372 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -590.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746340 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.000 local terms energy: -160.748351 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -51.066 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.730030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879128 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.007 local terms energy: -158.676054 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -586.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785611 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.212 local terms energy: -158.682894 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -569.479114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799731 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.007 local terms energy: -163.169360 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -566.884201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099630 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.005 local terms energy: -149.639022 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -501.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484031 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.335 local terms energy: -136.914083 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.816 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -505.121201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.121201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104717 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -132.730 Base-Backbone interact. energy: -2.733 local terms energy: -137.199599 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -504.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.130670 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -139.731 Base-Backbone interact. energy: 1.336 local terms energy: -134.535435 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -493.508756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348017 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -131.952 Base-Backbone interact. energy: 3.168 local terms energy: -124.839581 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -35.222 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -599.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442368 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -169.613353 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.096 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -611.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.613604 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.001 local terms energy: -178.098029 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.920092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639126 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.252 local terms energy: -165.108494 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -582.005261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546522 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.000 local terms energy: -160.661045 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -568.754522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.934292 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.071 local terms energy: -154.239264 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.339 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -586.827375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998565 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.576 local terms energy: -159.879797 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -517.067639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.067639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233344 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -143.918 Base-Backbone interact. energy: 1.030 local terms energy: -134.635710 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -473.666481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.666481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393819 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -131.623 Base-Backbone interact. energy: 0.565 local terms energy: -121.508087 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -491.966550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.966550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696297 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.081 local terms energy: -129.775214 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -484.304238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.304238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.763206 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.738 local terms energy: -127.473114 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -597.963438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095067 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.013 local terms energy: -165.474051 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -598.248217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.248217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487827 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.002 local terms energy: -165.284892 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -598.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735689 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.041 local terms energy: -167.491765 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.863 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -574.956468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186887 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.000 local terms energy: -151.340022 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -576.711324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206068 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.002 local terms energy: -149.648296 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -569.970205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.970205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115957 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.004 local terms energy: -152.359200 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -51.048 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -514.834958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237901 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -142.029 Base-Backbone interact. energy: 3.567 local terms energy: -130.712492 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -505.016965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.016965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.962891 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.491 local terms energy: -135.710376 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -482.192030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.192030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718128 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -136.670 Base-Backbone interact. energy: 1.228 local terms energy: -122.669319 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -478.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023261 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -125.387 Base-Backbone interact. energy: -1.374 local terms energy: -126.257330 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.825771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081910 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.000 local terms energy: -163.854451 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119595 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.003 local terms energy: -170.144093 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -583.554806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751318 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.005 local terms energy: -152.193017 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.389 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -589.394567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669224 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.012 local terms energy: -157.327961 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -576.100949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464136 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.002 local terms energy: -163.768505 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -592.048522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464201 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.002 local terms energy: -160.172514 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.475 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: 368 Temperature: 1.200000 Total energy: -523.557875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.741420 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -142.013 Base-Backbone interact. energy: -1.646 local terms energy: -144.954765 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -515.303235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.303235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.782667 (E_RNA) where: Base-Base interactions energy: -374.266 where: short stacking energy: -141.359 Base-Backbone interact. energy: 0.245 local terms energy: -141.761798 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.669 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -497.969559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597797 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.482 local terms energy: -137.005064 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -477.529862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.529862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.503033 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.016 local terms energy: -120.124196 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.539977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972914 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.574 local terms energy: -172.999099 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -593.506359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688174 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.002 local terms energy: -168.825530 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -584.413883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647965 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.001 local terms energy: -161.972862 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.524801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681030 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.001 local terms energy: -156.573330 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.897 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: 369 Temperature: 1.100000 Total energy: -579.005287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349342 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.003 local terms energy: -157.274982 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -590.813207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986213 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.004 local terms energy: -159.044218 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.641 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -500.761466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.761466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.353194 (E_RNA) where: Base-Base interactions energy: -375.788 where: short stacking energy: -135.258 Base-Backbone interact. energy: -1.068 local terms energy: -125.497617 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -515.277082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.277082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043031 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.743 local terms energy: -124.246427 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -501.613208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945581 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -138.493 Base-Backbone interact. energy: 2.120 local terms energy: -133.070461 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -467.092392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.461919 (E_RNA) where: Base-Base interactions energy: -346.490 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.396 local terms energy: -121.575631 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.417 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: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.058095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135010 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.000 local terms energy: -170.140200 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.012248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182950 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.000 local terms energy: -167.043144 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -576.112655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280082 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.008 local terms energy: -163.214973 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -51.770 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: 370 Temperature: 1.050000 Total energy: -584.189730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351384 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.001 local terms energy: -164.966777 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -571.544501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114669 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.436917 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -50.101 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.553747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.553747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880663 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.021 local terms energy: -156.862600 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.755 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -505.957294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031590 (E_RNA) where: Base-Base interactions energy: -370.084 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.736 local terms energy: -137.211804 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -488.613549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.613549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.227704 (E_RNA) where: Base-Base interactions energy: -364.503 where: short stacking energy: -132.430 Base-Backbone interact. energy: 0.612 local terms energy: -126.336733 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.614 (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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -501.518124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.518124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.553031 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.453 local terms energy: -131.239345 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 2.035 (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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -470.047038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.047038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466845 (E_RNA) where: Base-Base interactions energy: -342.946 where: short stacking energy: -127.413 Base-Backbone interact. energy: 0.362 local terms energy: -129.883301 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 2.420 (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: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -600.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454581 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.122 local terms energy: -167.515723 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -51.957 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.163026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220384 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.321 local terms energy: -162.843478 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -584.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261719 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.002 local terms energy: -159.449860 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -51.687 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.080790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564289 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.156 local terms energy: -171.837076 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -568.040706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.276983 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.003 local terms energy: -151.497676 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -562.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609441 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.124 local terms energy: -151.332113 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -493.577578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907829 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -140.700 Base-Backbone interact. energy: -2.556 local terms energy: -114.184904 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.330 (S_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: 371 Temperature: 1.250000 Total energy: -500.549863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.549863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.448047 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -139.828 Base-Backbone interact. energy: 0.049 local terms energy: -132.027685 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -464.384283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.384283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.190431 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -126.010 Base-Backbone interact. energy: -1.226 local terms energy: -112.621629 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -469.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.713521 (E_RNA) where: Base-Base interactions energy: -337.776 where: short stacking energy: -123.441 Base-Backbone interact. energy: -0.272 local terms energy: -133.665480 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.915823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.915823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.113101 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.575 local terms energy: -171.904535 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.358 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -590.395652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887315 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.413 local terms energy: -161.614647 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.060688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428639 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.001 local terms energy: -160.131590 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.770 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -576.998908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122494 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.592 local terms energy: -145.677769 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.006 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -566.580514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142947 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.005 local terms energy: -159.128896 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.754 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: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -552.775812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115544 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.007 local terms energy: -133.067249 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -510.789902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270072 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -138.429 Base-Backbone interact. energy: 2.589 local terms energy: -129.826255 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -490.171277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.171277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433553 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -134.910 Base-Backbone interact. energy: 0.507 local terms energy: -108.923736 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -491.233492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551476 (E_RNA) where: Base-Base interactions energy: -355.721 where: short stacking energy: -133.027 Base-Backbone interact. energy: -1.275 local terms energy: -140.555162 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 6.318 (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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -469.009919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.009919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562066 (E_RNA) where: Base-Base interactions energy: -362.499 where: short stacking energy: -136.797 Base-Backbone interact. energy: 5.133 local terms energy: -121.196149 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 9.552 (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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -602.735319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157054 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.001 local terms energy: -165.628946 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.532 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.284115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774333 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.000 local terms energy: -173.905350 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -585.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505596 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.241 local terms energy: -158.676572 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -582.382049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706424 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.002 local terms energy: -153.752444 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -575.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910845 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.003 local terms energy: -165.090265 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.345 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -512.527961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770772 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -135.586 Base-Backbone interact. energy: 0.505 local terms energy: -132.372823 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -545.075453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.671621 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.024 local terms energy: -139.321697 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -511.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987069 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -134.263 Base-Backbone interact. energy: 0.226 local terms energy: -137.161708 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -495.854618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800011 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -135.808 Base-Backbone interact. energy: -1.110 local terms energy: -128.286154 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 2.945 (S_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: 373 Temperature: 1.350000 Total energy: -480.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567200 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -134.029 Base-Backbone interact. energy: 2.402 local terms energy: -118.800233 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -41.531 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -600.543709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795695 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.010 local terms energy: -169.465742 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -52.824 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.105172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.105172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342941 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.002 local terms energy: -173.803232 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.996 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -579.660242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899953 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.004 local terms energy: -153.312927 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.988 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -582.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812245 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.027 local terms energy: -162.175865 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -577.175074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459636 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.008 local terms energy: -151.410519 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.742 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -515.088309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.075169 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -135.611 Base-Backbone interact. energy: 1.630 local terms energy: -139.396597 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -514.467259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850698 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -136.041 Base-Backbone interact. energy: 5.425 local terms energy: -139.207114 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -36.891 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -542.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.975925 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.300 local terms energy: -137.536773 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -507.897799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398456 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.276 local terms energy: -132.816852 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -472.611011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.099655 (E_RNA) where: Base-Base interactions energy: -339.691 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.955 local terms energy: -139.453234 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.564408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000821 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.173 local terms energy: -168.953285 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -49.319 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -588.967246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195174 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.000 local terms energy: -148.131029 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -589.986073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376194 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -160.057318 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -583.367951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511422 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -159.412 Base-Backbone interact. energy: 0.287 local terms energy: -157.226173 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -565.774444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966639 (E_RNA) where: Base-Base interactions energy: -407.477 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.722 local terms energy: -157.767460 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -525.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108306 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -143.244 Base-Backbone interact. energy: -2.006 local terms energy: -131.106739 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.962 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -522.617298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057724 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -133.580 Base-Backbone interact. energy: -1.369 local terms energy: -134.999256 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.171 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -542.725472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247945 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.006 local terms energy: -136.295786 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -475.753770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.753770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969460 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.425 local terms energy: -123.606185 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -492.422875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.422875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915312 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.802 local terms energy: -119.589998 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.431 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -611.275757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.336300 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.002 local terms energy: -169.328872 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -595.179525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279708 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.002 local terms energy: -166.230168 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.880 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -583.098666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276490 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.000 local terms energy: -157.406395 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -597.672696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810586 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.007 local terms energy: -169.246925 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -571.032152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348592 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.004 local terms energy: -147.360873 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.066 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -527.604388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.604388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156311 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.128 local terms energy: -131.911200 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -557.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210408 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.002 local terms energy: -150.918230 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -502.266715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575661 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -143.549 Base-Backbone interact. energy: -1.807 local terms energy: -131.726324 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 3.309 (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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -492.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399330 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -132.970 Base-Backbone interact. energy: 0.968 local terms energy: -134.344509 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -489.090698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869299 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.490 local terms energy: -131.889305 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -37.093 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -601.373835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541841 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.013 local terms energy: -162.163497 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.796 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -586.330482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716221 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.000 local terms energy: -162.069471 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.386 (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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -588.317837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628494 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.041 local terms energy: -162.218558 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.666 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -585.622720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740184 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -160.654514 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.321 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: 377 Temperature: 1.100000 Total energy: -580.645624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107089 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.011 local terms energy: -163.778667 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -556.943126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169630 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.001 local terms energy: -141.399993 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -49.242 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -526.322195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636616 (E_RNA) where: Base-Base interactions energy: -388.675 where: short stacking energy: -140.437 Base-Backbone interact. energy: 1.052 local terms energy: -139.012759 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -35.340 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -517.090008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543255 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -144.413 Base-Backbone interact. energy: 2.727 local terms energy: -134.764437 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -497.347069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.347069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.044787 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.516 local terms energy: -136.001569 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -481.982984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965991 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -136.424 Base-Backbone interact. energy: 0.123 local terms energy: -124.352365 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -600.211370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532094 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.000 local terms energy: -165.368651 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.830 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -591.334222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482108 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.006 local terms energy: -152.367006 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.683592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887714 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.000 local terms energy: -166.681498 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -580.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333469 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.870705 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.583 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.748472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104704 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.122 local terms energy: -152.663889 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.229 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -565.549699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674766 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.008 local terms energy: -142.783193 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.508 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -514.375705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.375705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872098 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -128.597 Base-Backbone interact. energy: -1.027 local terms energy: -143.812609 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -40.928 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: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -489.344108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.204921 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -126.341 Base-Backbone interact. energy: 0.964 local terms energy: -126.100172 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -492.518477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550583 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -142.061 Base-Backbone interact. energy: 3.693 local terms energy: -127.684910 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -473.354472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.572367 (E_RNA) where: Base-Base interactions energy: -343.583 where: short stacking energy: -124.967 Base-Backbone interact. energy: 1.001 local terms energy: -133.990422 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -596.794125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929421 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.002 local terms energy: -159.198666 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.497 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: 379 Temperature: 0.950000 Total energy: -599.286119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356204 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.003 local terms energy: -163.518099 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.795315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.195009 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.001 local terms energy: -167.072170 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.116 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: 379 Temperature: 1.050000 Total energy: -584.563714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672590 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.002 local terms energy: -159.869503 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.720 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.078352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168155 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -151.412341 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -575.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.402232 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -154.833 Base-Backbone interact. energy: 0.353 local terms energy: -161.224895 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -52.108 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: 379 Temperature: 1.200000 Total energy: -522.903369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495618 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.278 local terms energy: -127.620299 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -495.385546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.385546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312523 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.952 local terms energy: -123.008377 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 3.927 (S_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: 379 Temperature: 1.300000 Total energy: -475.894874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742526 (E_RNA) where: Base-Base interactions energy: -347.070 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.883 local terms energy: -131.789977 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 3.848 (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: 379 Temperature: 1.350000 Total energy: -457.501932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.501932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.697448 (E_RNA) where: Base-Base interactions energy: -344.894 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.258 local terms energy: -113.545206 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -602.367472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457779 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.003 local terms energy: -166.266906 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -598.162050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306642 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.576 local terms energy: -155.372349 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.946400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186509 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.002 local terms energy: -169.366576 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.608987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743614 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.134 local terms energy: -157.470954 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -575.138742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590032 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.001 local terms energy: -152.760802 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -578.818907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032763 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.132 local terms energy: -159.534992 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -513.146400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.146400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716422 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -146.517 Base-Backbone interact. energy: 1.830 local terms energy: -132.002861 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -505.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992580 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -134.701 Base-Backbone interact. energy: 1.010 local terms energy: -134.528691 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -486.241479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351082 (E_RNA) where: Base-Base interactions energy: -359.542 where: short stacking energy: -135.905 Base-Backbone interact. energy: 2.338 local terms energy: -131.146336 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -452.582814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.711440 (E_RNA) where: Base-Base interactions energy: -337.145 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.248 local terms energy: -119.317985 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.936971 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.000 local terms energy: -166.758796 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -610.034835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.034835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.063791 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.001 local terms energy: -169.158183 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -587.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.153605 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.242 local terms energy: -161.738515 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.963 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: 381 Temperature: 1.050000 Total energy: -582.633112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102808 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.004 local terms energy: -159.587575 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -582.041503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181679 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.013 local terms energy: -165.850044 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -539.138925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.138925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.361637 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -152.423 Base-Backbone interact. energy: 2.458 local terms energy: -142.300136 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -42.519 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -568.123253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375657 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.049 local terms energy: -152.937092 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -492.536513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.536513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441245 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -131.642 Base-Backbone interact. energy: 1.115 local terms energy: -131.532725 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 4.905 (S_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: 381 Temperature: 1.300000 Total energy: -503.555643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957308 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -137.918 Base-Backbone interact. energy: 1.043 local terms energy: -117.657696 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -40.109 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -469.009131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.009131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135348 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -120.543 Base-Backbone interact. energy: 5.522 local terms energy: -129.865582 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -598.981867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087540 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -161.593471 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.873 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -598.583508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747859 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -164.088485 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.323 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: 382 Temperature: 1.000000 Total energy: -584.298381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501086 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.045 local terms energy: -155.447541 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -591.860789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.860789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192430 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -165.210059 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.004 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: 382 Temperature: 1.100000 Total energy: -584.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285256 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.001 local terms energy: -149.095437 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -52.061 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -533.084580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436860 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -139.122 Base-Backbone interact. energy: 0.296 local terms energy: -141.240718 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -504.328531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.816909 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -135.495 Base-Backbone interact. energy: 0.910 local terms energy: -124.632504 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -560.962258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.962258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096243 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.246 local terms energy: -139.316695 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -499.745461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177561 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -127.771 Base-Backbone interact. energy: 0.129 local terms energy: -127.482256 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -475.778427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.357500 (E_RNA) where: Base-Base interactions energy: -357.313 where: short stacking energy: -124.141 Base-Backbone interact. energy: 0.751 local terms energy: -119.795742 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.443994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524718 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.000 local terms energy: -167.428481 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -591.503954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721557 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.578 local terms energy: -167.858906 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.782 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -590.104720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325244 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.004 local terms energy: -168.814993 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -582.796796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161638 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.000 local terms energy: -162.217612 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.958 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -581.053856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120348 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.280 local terms energy: -157.380942 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -539.044181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786361 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -146.743 Base-Backbone interact. energy: 1.276 local terms energy: -147.755050 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -512.090378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.711274 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -139.327 Base-Backbone interact. energy: 0.865 local terms energy: -137.687024 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 6.621 (S_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: 383 Temperature: 1.250000 Total energy: -557.166488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457457 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.031 local terms energy: -142.189953 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -45.376 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -500.650336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.650336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262163 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -144.636 Base-Backbone interact. energy: 0.679 local terms energy: -128.245731 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -474.124504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.279764 (E_RNA) where: Base-Base interactions energy: -354.727 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.200 local terms energy: -121.352568 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 2.155 (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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -598.961098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019495 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.000 local terms energy: -160.330529 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -597.346842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664927 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.002 local terms energy: -166.806480 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.549494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661856 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.289 local terms energy: -160.543072 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -581.325754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357136 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.001 local terms energy: -159.143339 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.035722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559719 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.044 local terms energy: -158.521922 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -510.009487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678514 (E_RNA) where: Base-Base interactions energy: -382.306 where: short stacking energy: -135.593 Base-Backbone interact. energy: 0.451 local terms energy: -128.823214 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -39.078 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -563.360181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873637 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -163.121 Base-Backbone interact. energy: 0.756 local terms energy: -153.491206 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -495.133388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.133388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.732204 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -136.185 Base-Backbone interact. energy: 2.070 local terms energy: -135.377653 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.324 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -482.526545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.740731 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -138.056 Base-Backbone interact. energy: 2.050 local terms energy: -130.474156 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.214 (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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -508.665825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.289824 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -142.361 Base-Backbone interact. energy: 1.110 local terms energy: -129.333637 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.870 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -602.998321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175332 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.048 local terms energy: -162.928183 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.881 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -591.665865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798757 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.052 local terms energy: -165.842536 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.712 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: 385 Temperature: 1.000000 Total energy: -603.091963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286500 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.005 local terms energy: -167.113390 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.141 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591336 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.002 local terms energy: -159.905490 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229104 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.004 local terms energy: -160.529664 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -569.444712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.955059 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.001 local terms energy: -154.673573 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.258 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: 385 Temperature: 1.200000 Total energy: -508.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057083 (E_RNA) where: Base-Base interactions energy: -365.815 where: short stacking energy: -134.697 Base-Backbone interact. energy: -1.144 local terms energy: -143.097254 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -485.093164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.093164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653047 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -130.350 Base-Backbone interact. energy: 2.210 local terms energy: -119.336217 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -29.441 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -489.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.402470 (E_RNA) where: Base-Base interactions energy: -365.364 where: short stacking energy: -138.867 Base-Backbone interact. energy: 1.211 local terms energy: -131.249423 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -487.319030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.319030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127293 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -132.346 Base-Backbone interact. energy: 1.360 local terms energy: -124.280494 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -597.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143287 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.242 local terms energy: -155.670239 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.064 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -594.566577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607580 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.005 local terms energy: -166.610532 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -590.919552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365309 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.122 local terms energy: -158.347797 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -51.638 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -584.701275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.904233 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.215 local terms energy: -159.340993 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -567.814701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084871 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.006 local terms energy: -152.353711 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -569.226578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690595 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.125 local terms energy: -154.955300 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -514.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886597 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -143.178 Base-Backbone interact. energy: -1.406 local terms energy: -129.629897 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -499.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984369 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.447 local terms energy: -130.275964 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -492.933009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.933009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280994 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -134.011 Base-Backbone interact. energy: 0.248 local terms energy: -133.327136 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -509.698245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.698245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.426803 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.247 local terms energy: -119.792986 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -596.166164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654104 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.005 local terms energy: -163.289734 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.047398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.249278 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.002 local terms energy: -164.898992 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -586.005659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494856 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.006 local terms energy: -161.833075 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.533 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.482990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718564 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.001 local terms energy: -163.206371 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.268504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.509300 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.001 local terms energy: -156.507862 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -562.656970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198636 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.006 local terms energy: -163.018525 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.305 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -525.404701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.404701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.659651 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.022 local terms energy: -139.517420 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -36.942 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -511.821380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.821380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155996 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -137.875 Base-Backbone interact. energy: 1.803 local terms energy: -126.702115 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -494.086177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.086177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815795 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.500 local terms energy: -133.770205 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -39.915 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -488.511371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.511371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994862 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -136.557 Base-Backbone interact. energy: 0.250 local terms energy: -109.641669 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -602.702607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.034498 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -165.576803 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -595.763724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011931 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.903326 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.014 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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.858068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094726 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.166 local terms energy: -165.774645 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -576.940101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100441 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.004 local terms energy: -160.983319 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -585.005485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188471 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.003 local terms energy: -157.557166 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -570.518151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218338 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.003 local terms energy: -153.059685 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.393 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -520.685927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394747 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -149.325 Base-Backbone interact. energy: 3.464 local terms energy: -130.393382 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -496.060958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.060958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707644 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -127.463 Base-Backbone interact. energy: 0.334 local terms energy: -131.306056 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -507.603858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.603858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697249 (E_RNA) where: Base-Base interactions energy: -387.789 where: short stacking energy: -137.496 Base-Backbone interact. energy: 2.187 local terms energy: -123.095005 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -500.287066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.287066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042118 (E_RNA) where: Base-Base interactions energy: -363.562 where: short stacking energy: -135.661 Base-Backbone interact. energy: 1.665 local terms energy: -139.144428 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -40.925 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -604.157485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360124 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.000 local terms energy: -168.714655 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.209444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.256813 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.011 local terms energy: -168.646559 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.775389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999746 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -170.483088 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.157 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -578.554322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775447 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.001 local terms energy: -155.365616 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.436 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.489855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866128 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.167 local terms energy: -148.677894 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.798 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -567.247989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377032 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.239 local terms energy: -151.164119 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -511.184048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794718 (E_RNA) where: Base-Base interactions energy: -373.323 where: short stacking energy: -138.568 Base-Backbone interact. energy: 1.462 local terms energy: -139.934224 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -508.471184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.471184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.206012 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.110 local terms energy: -136.849332 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -39.300 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: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -462.009053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.009053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541453 (E_RNA) where: Base-Base interactions energy: -341.417 where: short stacking energy: -122.722 Base-Backbone interact. energy: 1.181 local terms energy: -125.305513 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -495.502973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.502973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.426983 (E_RNA) where: Base-Base interactions energy: -377.340 where: short stacking energy: -139.282 Base-Backbone interact. energy: 2.543 local terms energy: -121.630019 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.531 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.802991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202263 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.003 local terms energy: -167.360100 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -50.589 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.381448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482689 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.941076 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416468 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.240 local terms energy: -164.722545 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -575.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033466 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.008 local terms energy: -157.211867 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -574.484282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632659 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.126 local terms energy: -149.188451 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -578.257146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560923 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -158.564 Base-Backbone interact. energy: 0.562 local terms energy: -158.516228 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -526.165788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.165788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.676632 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -141.993 Base-Backbone interact. energy: -1.126 local terms energy: -138.633976 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -515.574810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.229071 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.436 local terms energy: -131.548553 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -43.197 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -474.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.604819 (E_RNA) where: Base-Base interactions energy: -354.206 where: short stacking energy: -127.251 Base-Backbone interact. energy: 10.980 local terms energy: -132.378929 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -481.350376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.350376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.424046 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -122.984 Base-Backbone interact. energy: 1.537 local terms energy: -124.369581 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446041 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.000 local terms energy: -171.769761 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.946275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221323 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.000 local terms energy: -162.167943 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.244 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -592.968699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472491 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.280 local terms energy: -163.400048 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -584.392642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587554 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.321392 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -51.473 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -569.813600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.931507 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.001 local terms energy: -153.219584 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -571.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682566 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.001 local terms energy: -158.837248 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -510.284444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222204 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.484 local terms energy: -144.802643 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -477.736148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.231761 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -136.719 Base-Backbone interact. energy: 0.063 local terms energy: -112.239240 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -513.296794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233022 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -139.728 Base-Backbone interact. energy: 0.642 local terms energy: -128.324136 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -40.619 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -474.349879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.349879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.217267 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.031 local terms energy: -106.405342 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.990817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384864 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.157 local terms energy: -168.305990 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -610.417827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462614 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.217 local terms energy: -171.842877 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -572.457104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630744 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.019 local terms energy: -159.416987 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -49.888 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -578.350218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666581 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.002 local terms energy: -149.784717 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -575.726927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903176 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.001 local terms energy: -139.743813 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -569.600738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987535 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.239 local terms energy: -157.378547 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -516.172880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.172880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.736285 (E_RNA) where: Base-Base interactions energy: -380.578 where: short stacking energy: -145.727 Base-Backbone interact. energy: 1.748 local terms energy: -141.906143 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -481.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.282126 (E_RNA) where: Base-Base interactions energy: -358.164 where: short stacking energy: -123.904 Base-Backbone interact. energy: 1.103 local terms energy: -129.220909 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 4.607 (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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -490.041005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.041005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.084293 (E_RNA) where: Base-Base interactions energy: -373.940 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.774 local terms energy: -116.369985 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -503.180514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.180514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559358 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.042 local terms energy: -119.205101 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.899 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.862149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002949 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.002 local terms energy: -169.438722 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -50.169 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -594.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512747 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.000 local terms energy: -161.936810 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.905 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -578.375344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564768 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.030 local terms energy: -149.092402 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -580.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353733 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.000 local terms energy: -151.809154 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.182625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728339 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.003 local terms energy: -143.330110 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -49.370 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -565.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213084 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.015 local terms energy: -151.211188 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -517.849429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.073900 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.714 local terms energy: -126.476672 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -494.488913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.488913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.109762 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -140.155 Base-Backbone interact. energy: -1.334 local terms energy: -122.130438 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -34.112 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -474.193163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.193163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.057001 (E_RNA) where: Base-Base interactions energy: -345.271 where: short stacking energy: -123.316 Base-Backbone interact. energy: 3.249 local terms energy: -135.035176 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -489.203120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.145647 (E_RNA) where: Base-Base interactions energy: -358.162 where: short stacking energy: -129.409 Base-Backbone interact. energy: 1.316 local terms energy: -134.300075 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.287248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397169 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.000 local terms energy: -170.374634 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -592.805238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846684 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.007 local terms energy: -156.593040 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.049871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277514 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.410781 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -588.659954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776540 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.315 local terms energy: -163.442985 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.787 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: 394 Temperature: 1.100000 Total energy: -571.572528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772496 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.002 local terms energy: -142.693034 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -570.504241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849529 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.164 local terms energy: -159.625081 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -489.535915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.535915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.895132 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.234 local terms energy: -130.648828 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -34.222 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -498.378435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.378435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460424 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -133.251 Base-Backbone interact. energy: 1.628 local terms energy: -138.361280 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -498.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.549272 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -140.918 Base-Backbone interact. energy: 0.561 local terms energy: -127.963427 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 1.425 (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: 394 Temperature: 1.350000 Total energy: -480.719415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.427567 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -136.386 Base-Backbone interact. energy: -1.027 local terms energy: -117.277596 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -34.320 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.909355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.909355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140808 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.001 local terms energy: -169.720873 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.324 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: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -593.476692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609493 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.607 local terms energy: -161.284196 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.267 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: 395 Temperature: 1.000000 Total energy: -588.282392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430343 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.005 local terms energy: -161.243706 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.631657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804927 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.305008 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.465 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -576.809390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992150 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.005 local terms energy: -161.079456 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -585.006604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380510 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.283 local terms energy: -167.881478 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -513.408244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092315 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -141.061 Base-Backbone interact. energy: 2.049 local terms energy: -124.955223 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.779 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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -498.140078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.140078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.552474 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.362 local terms energy: -121.172692 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -500.709034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359033 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -141.490 Base-Backbone interact. energy: 0.099 local terms energy: -124.258116 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -477.260058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.260058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267613 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -128.344 Base-Backbone interact. energy: -1.098 local terms energy: -130.796669 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -613.860893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.860893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.142046 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.000 local terms energy: -172.879229 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.159 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -589.199087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480960 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.007 local terms energy: -152.598336 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675180 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.010 local terms energy: -158.701923 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -589.683316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042956 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.097363 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -575.414320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663929 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.004 local terms energy: -149.990168 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -571.793427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395399 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.042 local terms energy: -142.849217 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -521.573698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218246 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -144.415 Base-Backbone interact. energy: 0.705 local terms energy: -139.625017 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -487.438144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.622307 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -130.406 Base-Backbone interact. energy: 0.069 local terms energy: -128.448092 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -476.671905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.879768 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -137.405 Base-Backbone interact. energy: -1.679 local terms energy: -120.660667 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -478.769915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.769915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.864948 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.693 local terms energy: -112.254554 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -604.504368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691734 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.289 local terms energy: -165.290259 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.712 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: 397 Temperature: 0.950000 Total energy: -595.195402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.481157 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.001 local terms energy: -164.134190 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -581.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744638 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.004 local terms energy: -148.637139 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.253517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788857 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.002 local terms energy: -166.103627 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.900 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -583.591388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877881 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.006121 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -517.361146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824779 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.160 local terms energy: -135.862835 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -558.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187418 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -143.698063 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -491.460414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142406 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -137.436 Base-Backbone interact. energy: 0.157 local terms energy: -120.076206 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -36.986 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -481.386186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.231959 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -135.806 Base-Backbone interact. energy: 3.868 local terms energy: -110.497490 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -487.991640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.458060 (E_RNA) where: Base-Base interactions energy: -365.307 where: short stacking energy: -134.717 Base-Backbone interact. energy: 0.930 local terms energy: -125.081324 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.932463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097250 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.005 local terms energy: -163.548899 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -610.605910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711175 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.002 local terms energy: -170.475262 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -588.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848696 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.002 local terms energy: -164.244064 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.990539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.358188 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.478843 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.932 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.542239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942794 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.006 local terms energy: -152.928664 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -518.835951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924649 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -137.881 Base-Backbone interact. energy: -1.109 local terms energy: -134.552071 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -38.206 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.643430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975618 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.002 local terms energy: -138.836796 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -493.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120805 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.532 local terms energy: -141.438060 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 3.863 (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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -498.546627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.546627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.231794 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -132.344 Base-Backbone interact. energy: -1.658 local terms energy: -130.672579 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -493.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.243735 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.675 local terms energy: -142.253795 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.677 (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: 399 Temperature: 0.900000 Total energy: -601.785522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918911 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.000 local terms energy: -168.808937 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.133 (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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.455161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769352 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -170.675516 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -602.919468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942329 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.000 local terms energy: -164.366964 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -589.810427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967300 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.578 local terms energy: -157.922288 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.156612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392645 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.001 local terms energy: -157.365115 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -562.884761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.884761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985932 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.123 local terms energy: -139.651175 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -540.576106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053808 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -149.569 Base-Backbone interact. energy: 1.210 local terms energy: -136.419032 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -39.440 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -501.877870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.485776 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -132.500 Base-Backbone interact. energy: 2.019 local terms energy: -131.048573 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -38.835 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -476.330166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.330166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.386567 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.752 local terms energy: -118.174910 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -38.108 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -465.819526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844208 (E_RNA) where: Base-Base interactions energy: -345.902 where: short stacking energy: -125.389 Base-Backbone interact. energy: 0.347 local terms energy: -125.289016 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -37.859 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -615.013797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.013797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196698 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.041 local terms energy: -169.220532 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.260947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890833 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.016 local terms energy: -164.865701 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.581 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -583.844092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283054 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -160.021 Base-Backbone interact. energy: 0.135 local terms energy: -162.945151 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -583.757943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048410 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.001 local terms energy: -152.868015 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -569.240953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495327 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.002 local terms energy: -155.811730 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -561.023440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.023440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111780 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.001 local terms energy: -141.844160 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -524.273200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655646 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -142.035 Base-Backbone interact. energy: -1.935 local terms energy: -140.216166 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.578 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -511.798027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.182658 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.602 local terms energy: -140.542346 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -498.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.503298 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.623 local terms energy: -127.177682 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -483.054152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.054152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.966420 (E_RNA) where: Base-Base interactions energy: -356.163 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.470 local terms energy: -127.333276 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -600.029114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597755 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.012 local terms energy: -165.729666 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -588.841026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.867737 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.003 local terms energy: -167.179980 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -603.889433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933351 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.039 local terms energy: -169.271204 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.718 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -587.216550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385320 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.025 local terms energy: -161.678834 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -564.008381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.008381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168564 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.006 local terms energy: -137.926347 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -572.668459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834749 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.041 local terms energy: -154.197045 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.199 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -520.626985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.626985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682948 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.183 local terms energy: -138.920805 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.965 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -501.494244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927875 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -133.625 Base-Backbone interact. energy: 1.823 local terms energy: -132.849351 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -498.882207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.882207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.776544 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -133.166 Base-Backbone interact. energy: 1.613 local terms energy: -130.011265 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -483.998899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.920357 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -133.762 Base-Backbone interact. energy: 1.289 local terms energy: -124.246971 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -36.148 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.717320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064760 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.156 local terms energy: -168.744078 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -594.036738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.326125 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.002 local terms energy: -162.464853 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.007820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.201561 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.006 local terms energy: -165.836022 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.127 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -582.614109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826385 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.001 local terms energy: -162.384199 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.903 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.362892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578198 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.000 local terms energy: -151.643412 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -554.442778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.442778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.425780 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.000 local terms energy: -153.520643 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -524.016203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508676 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -136.224 Base-Backbone interact. energy: 1.180 local terms energy: -138.662630 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -518.176829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.176829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954982 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -146.473 Base-Backbone interact. energy: 3.625 local terms energy: -131.861446 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -39.536 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -487.279493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552627 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.402 local terms energy: -121.632154 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -458.908636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.908636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731187 (E_RNA) where: Base-Base interactions energy: -337.954 where: short stacking energy: -127.316 Base-Backbone interact. energy: 0.044 local terms energy: -127.821153 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -597.993654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162512 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.009 local terms energy: -169.567908 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -596.609838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728219 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.486 local terms energy: -167.743167 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.154813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390712 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.110 local terms energy: -161.101635 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -582.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140273 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.238 local terms energy: -162.569130 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -570.213095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517683 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.022 local terms energy: -146.076885 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751256 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.158 local terms energy: -147.698445 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -516.638957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.782900 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -135.718 Base-Backbone interact. energy: 0.784 local terms energy: -129.834463 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -35.739 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -510.090905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.090905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288372 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.016 local terms energy: -142.957519 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.696950 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -133.007 Base-Backbone interact. energy: -0.293 local terms energy: -126.378330 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -36.569 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -506.356587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.391581 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.630 local terms energy: -149.667809 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.850408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049731 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.008 local terms energy: -164.711395 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -590.112750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500059 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.587 local terms energy: -162.657866 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -591.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850232 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.001 local terms energy: -165.008096 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.520225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620900 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.002 local terms energy: -150.050745 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.459378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676604 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -157.279175 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.367 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -562.405135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736638 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.292 local terms energy: -142.543527 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.579 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: 404 Temperature: 1.200000 Total energy: -519.186531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.186531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153840 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.942 local terms energy: -139.580858 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -499.039502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.039502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.075903 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -139.292 Base-Backbone interact. energy: -1.807 local terms energy: -123.523123 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -39.851 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -503.335832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516896 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -143.433 Base-Backbone interact. energy: -1.350 local terms energy: -117.760524 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -39.052 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -488.949715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.586066 (E_RNA) where: Base-Base interactions energy: -371.433 where: short stacking energy: -141.095 Base-Backbone interact. energy: 0.088 local terms energy: -123.240840 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -604.624574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867129 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.127 local terms energy: -167.132644 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -594.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701654 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.001 local terms energy: -170.069160 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -52.735 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -589.644734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939354 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -164.569 Base-Backbone interact. energy: 0.558 local terms energy: -155.033329 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -578.658496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159133 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -161.632 Base-Backbone interact. energy: 0.790 local terms energy: -161.952167 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.833 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.722636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110133 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -158.414874 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -524.453836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.453836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.044548 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -142.528 Base-Backbone interact. energy: 0.496 local terms energy: -135.707216 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -37.426 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.597873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991236 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.006 local terms energy: -141.487698 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -49.141 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -514.937253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.937253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.470267 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -139.932 Base-Backbone interact. energy: -1.785 local terms energy: -137.339173 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -507.164876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.164876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542083 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.523 local terms energy: -144.172584 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -481.621780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.621780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.745949 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -134.255 Base-Backbone interact. energy: 1.803 local terms energy: -114.903309 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 4.124 (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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -599.843031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104899 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.000 local terms energy: -165.856319 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -591.138776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364573 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.043 local terms energy: -169.007032 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -590.510845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704840 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.001 local terms energy: -157.911232 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.274098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391606 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.199 local terms energy: -157.372533 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.958011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117446 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -146.157771 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -529.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438732 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -147.886 Base-Backbone interact. energy: 3.275 local terms energy: -139.384641 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.232 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -551.640875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138724 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.001 local terms energy: -139.193258 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -495.085433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.085433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.654694 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -135.154 Base-Backbone interact. energy: 4.570 local terms energy: -130.744204 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -497.060181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354867 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -138.016 Base-Backbone interact. energy: 1.734 local terms energy: -111.482737 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -506.437167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.913287 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -138.419 Base-Backbone interact. energy: 1.235 local terms energy: -118.436730 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.637 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: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.894860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940151 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -166.794459 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.355 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.162734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.162734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401144 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.004 local terms energy: -170.584229 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.038250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246987 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.005 local terms energy: -163.316095 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.723028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088115 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.004 local terms energy: -158.111165 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.751 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -582.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356716 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.016 local terms energy: -152.804069 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -576.359884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619009 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.004 local terms energy: -149.479739 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.778 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -528.272330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682584 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.136 local terms energy: -133.018320 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -508.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594029 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.035 local terms energy: -116.498919 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -507.864331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.288141 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.163 local terms energy: -127.939623 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.028 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -512.450555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.450555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.282594 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.604 local terms energy: -137.972729 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -43.136 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -601.687022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821938 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.006 local terms energy: -167.023430 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.049 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -599.645179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776949 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.002 local terms energy: -164.922029 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -593.825398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910079 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.000 local terms energy: -150.818659 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.794093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041642 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.594005 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.726 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: 408 Temperature: 1.100000 Total energy: -577.502004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.502004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872362 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.211 local terms energy: -158.579166 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -563.300135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749438 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.002 local terms energy: -144.772303 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -521.227789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.227789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.020450 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.160 local terms energy: -126.402935 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -507.599380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084609 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -137.788 Base-Backbone interact. energy: 1.056 local terms energy: -128.055580 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -495.777580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.568252 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -138.330 Base-Backbone interact. energy: 2.430 local terms energy: -115.340998 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -501.158986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.158986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.727986 (E_RNA) where: Base-Base interactions energy: -370.076 where: short stacking energy: -135.561 Base-Backbone interact. energy: 1.134 local terms energy: -133.786732 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.352242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435717 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.000 local terms energy: -161.873591 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -596.385502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662240 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.001 local terms energy: -151.026858 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -597.978859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166768 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.003 local terms energy: -167.083989 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -581.050722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652169 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -156.191753 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -583.247649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129363 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.166 local terms energy: -168.752628 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.858 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -560.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980870 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.562 local terms energy: -154.553944 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -50.200 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: 409 Temperature: 1.200000 Total energy: -514.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480576 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -143.543 Base-Backbone interact. energy: 0.892 local terms energy: -131.050819 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -41.102 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -522.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499344 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -143.983 Base-Backbone interact. energy: 2.126 local terms energy: -138.519902 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.384 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -463.610616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.610616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605664 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -124.077 Base-Backbone interact. energy: 1.641 local terms energy: -122.080278 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -491.437510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459321 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -138.701 Base-Backbone interact. energy: 1.893 local terms energy: -113.963290 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.484 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -604.767731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108827 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.579 local terms energy: -160.174458 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -598.041352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316728 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.044 local terms energy: -169.231646 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -596.645500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.645500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772654 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.003 local terms energy: -170.159303 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -52.409 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -583.653635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026095 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.012 local terms energy: -161.184886 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -51.329 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -561.407625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521344 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.001 local terms energy: -145.612489 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -576.450298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614210 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.042 local terms energy: -156.863786 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.490 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -512.425766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.425766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860930 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -144.048 Base-Backbone interact. energy: 7.886 local terms energy: -126.930735 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -40.322 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: 410 Temperature: 1.250000 Total energy: -497.114632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.114632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156073 (E_RNA) where: Base-Base interactions energy: -373.969 where: short stacking energy: -132.253 Base-Backbone interact. energy: 0.323 local terms energy: -124.510737 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -504.728156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255000 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -137.859 Base-Backbone interact. energy: -1.638 local terms energy: -129.152496 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -40.489 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -468.857204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.857204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249050 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.479 local terms energy: -111.333395 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995170 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.211 local terms energy: -162.389490 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.724 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -595.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549617 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.002 local terms energy: -160.782521 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -591.720957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902731 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.042 local terms energy: -155.914095 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -580.992349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091351 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.042 local terms energy: -159.233425 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -555.363973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687270 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.006 local terms energy: -148.273159 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -583.492854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.669662 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -145.401681 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -518.271823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.271823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258865 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.577 local terms energy: -136.079513 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -508.157825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919003 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -136.194 Base-Backbone interact. energy: 2.919 local terms energy: -141.549274 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -475.944553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637088 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.064 local terms energy: -117.888723 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 2.693 (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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -457.924334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.924334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.008293 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -125.722 Base-Backbone interact. energy: 5.401 local terms energy: -114.256983 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -600.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827665 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.000 local terms energy: -159.265729 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -604.515407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.515407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.693365 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.281 local terms energy: -171.430248 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -586.978537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254138 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.009 local terms energy: -166.642819 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.265 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.777678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975464 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.282 local terms energy: -162.610670 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.890 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -576.898207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634986 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.001 local terms energy: -157.301454 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -48.492 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -551.125187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331624 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.018 local terms energy: -133.944734 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -503.212376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.548894 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -136.350 Base-Backbone interact. energy: 2.290 local terms energy: -134.824348 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -500.065108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.077444 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -136.654 Base-Backbone interact. energy: -1.510 local terms energy: -129.438787 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 3.012 (S_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: -507.836966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.411431 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -142.983 Base-Backbone interact. energy: 0.287 local terms energy: -117.607287 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -38.961 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -468.463761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.463761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392400 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -132.479 Base-Backbone interact. energy: -1.809 local terms energy: -109.790444 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -601.887227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186482 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.043 local terms energy: -170.426412 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -596.330756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515583 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.003 local terms energy: -160.879525 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.835165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091264 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.000 local terms energy: -157.859677 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -587.078704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265475 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.280318 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -582.203235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474725 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.319354 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -561.633547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841995 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.022 local terms energy: -146.500616 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -513.751662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893220 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.932 local terms energy: -138.157457 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -38.263 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -502.572365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.572365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.170827 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -132.016 Base-Backbone interact. energy: 0.208 local terms energy: -134.926194 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -40.307 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -491.176008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.176008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327407 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.115 local terms energy: -124.335630 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -479.173767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.173767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521450 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.266 local terms energy: -117.502205 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446091 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.002 local terms energy: -171.535207 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -52.398 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889147 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.042 local terms energy: -166.824457 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.955 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: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.238413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388761 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.001 local terms energy: -157.475108 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -571.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121746 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.002 local terms energy: -153.599202 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.621 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -554.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000350 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.017 local terms energy: -139.382335 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.958 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -578.378672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540631 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.000 local terms energy: -151.935156 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -517.521166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.521166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201251 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -147.372 Base-Backbone interact. energy: 0.297 local terms energy: -128.835462 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.740 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -508.429757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.429757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730230 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -137.128 Base-Backbone interact. energy: -1.045 local terms energy: -134.088897 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -508.709405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.709405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498560 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -140.573 Base-Backbone interact. energy: -1.384 local terms energy: -118.913297 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -491.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244419 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -128.672 Base-Backbone interact. energy: 0.376 local terms energy: -133.318180 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -40.371 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -619.103117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.103117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.418994 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.001 local terms energy: -174.941372 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -587.794199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869620 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.243 local terms energy: -153.165967 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -589.585603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780357 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.008 local terms energy: -153.359097 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.803 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -569.966381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306561 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.047 local terms energy: -155.469671 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.003 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -570.372030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876288 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.239 local terms energy: -148.793673 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -566.587439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798602 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.317 local terms energy: -144.190708 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -512.535640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.546358 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -146.674 Base-Backbone interact. energy: 3.633 local terms energy: -136.882417 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -512.521785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.521785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.852116 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -139.545 Base-Backbone interact. energy: 0.693 local terms energy: -137.215291 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.769 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -509.764953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937497 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.689 local terms energy: -128.782806 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -486.700958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.700958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258328 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.753 local terms energy: -128.148839 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -35.267 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: 416 Temperature: 0.900000 Total energy: -605.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605290 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.042 local terms energy: -163.548944 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.587 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -590.037392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474042 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.122 local terms energy: -160.692945 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -579.497979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689902 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.003 local terms energy: -162.389804 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -584.158771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245588 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.413 local terms energy: -164.696294 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.332 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -572.289980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597963 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.001 local terms energy: -152.410100 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -561.290468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669828 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.042 local terms energy: -146.411586 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -498.381133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.616733 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.306 local terms energy: -126.777491 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -38.143 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -492.271442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757696 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -132.377 Base-Backbone interact. energy: 5.384 local terms energy: -123.934279 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -496.055232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816801 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -144.940 Base-Backbone interact. energy: 2.864 local terms energy: -112.313920 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -482.889370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.804981 (E_RNA) where: Base-Base interactions energy: -349.912 where: short stacking energy: -124.768 Base-Backbone interact. energy: 2.226 local terms energy: -136.118402 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -37.521 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.122952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.122952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243899 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.000 local terms energy: -166.720324 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -585.751286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030968 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.003 local terms energy: -158.358998 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -578.453970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839282 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.083 local terms energy: -147.680563 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -570.536799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814650 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.042 local terms energy: -151.577303 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.357 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: 417 Temperature: 1.100000 Total energy: -576.829072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136159 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.241 local terms energy: -153.157096 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -575.044449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080095 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.004 local terms energy: -153.955541 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.881 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -509.175971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.790661 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -143.251 Base-Backbone interact. energy: 0.305 local terms energy: -131.946057 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 5.615 (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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -500.169512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.169512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.852154 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -139.963 Base-Backbone interact. energy: 0.264 local terms energy: -126.094857 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.367 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -521.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408486 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -146.222 Base-Backbone interact. energy: 1.111 local terms energy: -130.420959 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -493.467183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.467183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.905010 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.339 local terms energy: -129.644547 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.438 (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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.270717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453835 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.000 local terms energy: -164.819191 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -590.821005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025543 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.002 local terms energy: -167.057484 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -579.769781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033673 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.002 local terms energy: -154.555347 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.085 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: 418 Temperature: 1.050000 Total energy: -588.059393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147038 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.006 local terms energy: -157.754546 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -46.998 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -572.693478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828104 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.002 local terms energy: -156.277912 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -568.390663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026857 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.881298 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -528.488985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406618 (E_RNA) where: Base-Base interactions energy: -384.584 where: short stacking energy: -139.380 Base-Backbone interact. energy: 0.507 local terms energy: -145.329278 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -495.822479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.822479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.955719 (E_RNA) where: Base-Base interactions energy: -362.912 where: short stacking energy: -126.876 Base-Backbone interact. energy: 0.556 local terms energy: -142.600065 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 9.133 (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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -511.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477011 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -137.986 Base-Backbone interact. energy: 3.428 local terms energy: -139.427095 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.108 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -486.589858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.589858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.265777 (E_RNA) where: Base-Base interactions energy: -361.266 where: short stacking energy: -124.387 Base-Backbone interact. energy: 1.037 local terms energy: -127.037648 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -601.348560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452414 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.122 local terms energy: -161.360583 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -589.545225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826110 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.007 local terms energy: -160.225651 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.576 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -587.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715184 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.042 local terms energy: -161.937940 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -577.484097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640795 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.218 local terms energy: -148.209558 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -48.163 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -576.344275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555916 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.012 local terms energy: -148.267001 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -564.903593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413467 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.001 local terms energy: -145.094895 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -45.882 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -524.711315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181613 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -140.307 Base-Backbone interact. energy: 0.719 local terms energy: -141.611220 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.287 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -517.656244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.058113 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.476 local terms energy: -130.963588 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -489.516293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.926450 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -132.484 Base-Backbone interact. energy: 0.003 local terms energy: -131.052478 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -505.969437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.969437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.726166 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -135.822 Base-Backbone interact. energy: 2.773 local terms energy: -134.037621 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -597.614747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.614747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734355 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.001 local terms energy: -163.266367 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -603.638409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.658982 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -167.705814 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -586.035593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174166 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.005 local terms energy: -161.507466 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -568.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939406 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.001 local terms energy: -153.819578 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -566.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211817 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.240 local terms energy: -149.798491 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.105270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358181 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -147.117045 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.193478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.193478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.989255 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -141.522 Base-Backbone interact. energy: 2.411 local terms energy: -132.132674 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -505.981501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.981501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080326 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -134.700 Base-Backbone interact. energy: 0.418 local terms energy: -130.271735 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -500.534541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.534541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006032 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.722 local terms energy: -127.672529 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -471.191943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.191943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.654344 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -130.209 Base-Backbone interact. energy: 1.131 local terms energy: -122.258006 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -616.163768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.163768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.228571 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.000 local terms energy: -175.342483 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -50.947 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -580.217937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416506 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.127 local terms energy: -156.065346 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -582.013000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141762 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.003 local terms energy: -164.252522 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -581.936307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.555778 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.002 local terms energy: -152.026235 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -566.776978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851949 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.239 local terms energy: -150.199747 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.395 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -589.909469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919733 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.157 local terms energy: -159.991489 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -530.499595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.499595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632936 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.764 local terms energy: -144.825405 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -502.726100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374743 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -138.015 Base-Backbone interact. energy: -1.110 local terms energy: -137.257485 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -501.055485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902125 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -137.714 Base-Backbone interact. energy: 0.591 local terms energy: -118.860940 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.847 (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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -444.904023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.904023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.566033 (E_RNA) where: Base-Base interactions energy: -343.526 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.773 local terms energy: -104.267280 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -603.844435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358827 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.003 local terms energy: -169.373701 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.334310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489436 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.006 local terms energy: -159.846817 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -581.557338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849390 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.004 local terms energy: -155.710085 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -576.137041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361407 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.924206 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -573.171368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.436355 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.001 local terms energy: -147.054302 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -582.286733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812930 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -157.074103 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -513.540433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.540433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058449 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -142.025 Base-Backbone interact. energy: 3.628 local terms energy: -128.559132 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -515.287792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278649 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -138.385 Base-Backbone interact. energy: 1.608 local terms energy: -133.749086 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -489.034031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.034031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184840 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -139.402 Base-Backbone interact. energy: 0.332 local terms energy: -123.408262 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -468.646175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.715520 (E_RNA) where: Base-Base interactions energy: -351.311 where: short stacking energy: -126.364 Base-Backbone interact. energy: 0.492 local terms energy: -121.854444 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348082 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -166.514679 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -588.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646312 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.008 local terms energy: -157.823666 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -579.653775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283854 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.172 local terms energy: -160.223728 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.963 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.582403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901389 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.000 local terms energy: -150.533190 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.644716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904912 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.001 local terms energy: -153.305373 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -562.607687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904531 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.045 local terms energy: -149.278973 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -507.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128900 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.028 local terms energy: -130.466675 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -516.064952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.064952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381673 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -132.883 Base-Backbone interact. energy: -2.002 local terms energy: -139.845430 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.974 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -520.723239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.723239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858252 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -143.826 Base-Backbone interact. energy: 4.620 local terms energy: -132.618748 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -41.962 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -452.948440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.948440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.128792 (E_RNA) where: Base-Base interactions energy: -335.459 where: short stacking energy: -114.863 Base-Backbone interact. energy: 1.956 local terms energy: -121.209603 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.051401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118212 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.000 local terms energy: -167.999608 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -50.881 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.703688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049908 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.006 local terms energy: -158.066315 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.209 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: 424 Temperature: 1.000000 Total energy: -583.307180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.403073 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.157 local terms energy: -157.531470 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -577.581752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844791 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.413 local terms energy: -157.853508 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -569.581373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988702 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.322 local terms energy: -154.386931 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.348 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -559.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666790 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.216 local terms energy: -147.289624 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -527.473088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086788 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.110 local terms energy: -133.277851 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -39.483 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -502.757332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.757332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415027 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.728 local terms energy: -122.880548 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -503.232430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.232430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664547 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -143.067 Base-Backbone interact. energy: 1.968 local terms energy: -126.154035 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -37.961 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -434.111071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.111071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.725289 (E_RNA) where: Base-Base interactions energy: -311.094 where: short stacking energy: -114.906 Base-Backbone interact. energy: 1.326 local terms energy: -128.957995 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 4.614 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -597.449874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749648 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.252 local terms energy: -161.497995 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -599.932353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153812 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.007 local terms energy: -162.514195 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.473 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -582.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.464834 (E_RNA) where: Base-Base interactions energy: -435.400 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -147.062308 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -585.805208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963773 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.041 local terms energy: -153.489849 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -578.776939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198114 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.001 local terms energy: -155.851845 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -565.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180988 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.241 local terms energy: -154.350254 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -51.469 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -516.255523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.255523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.817202 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -137.518 Base-Backbone interact. energy: -1.844 local terms energy: -132.908525 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -519.514329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883199 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.087 local terms energy: -132.344190 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -37.646 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -504.241829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.241829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.862152 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.394 local terms energy: -135.347339 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -422.306475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.306475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696332 (E_RNA) where: Base-Base interactions energy: -313.464 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.399 local terms energy: -115.696730 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.686044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841065 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.004 local terms energy: -166.259348 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -593.667328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807322 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.013 local terms energy: -164.538672 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -585.189203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216988 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.017 local terms energy: -152.691582 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.284 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -576.917310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125274 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.042 local terms energy: -155.780660 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -574.534502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783950 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.587 local terms energy: -154.595238 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -562.454067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544818 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -154.238 Base-Backbone interact. energy: 0.117 local terms energy: -154.376408 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -522.628551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096493 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -149.226 Base-Backbone interact. energy: -1.856 local terms energy: -124.452522 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -496.245237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792503 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -131.917 Base-Backbone interact. energy: -1.273 local terms energy: -122.876081 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -484.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402332 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.011 local terms energy: -116.741040 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -408.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.738192 (E_RNA) where: Base-Base interactions energy: -295.696 where: short stacking energy: -115.060 Base-Backbone interact. energy: -1.918 local terms energy: -115.124044 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965945 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.004 local terms energy: -161.231926 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.298322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.298322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475666 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -161.902479 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.788 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -587.976687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225940 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -164.289 Base-Backbone interact. energy: 0.620 local terms energy: -153.426553 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -584.607695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770757 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.021 local terms energy: -151.379502 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -578.692115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.959784 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.001 local terms energy: -147.846700 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -569.770828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221305 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.085 local terms energy: -152.343662 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -509.877768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.877768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152076 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.763 local terms energy: -141.521627 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -504.614752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.614752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509314 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -138.106 Base-Backbone interact. energy: 0.305 local terms energy: -137.182734 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -492.391922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.753321 (E_RNA) where: Base-Base interactions energy: -365.007 where: short stacking energy: -129.604 Base-Backbone interact. energy: -0.168 local terms energy: -129.578275 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -409.544466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.544466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.287765 (E_RNA) where: Base-Base interactions energy: -301.293 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.267 local terms energy: -112.757703 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -608.013655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130085 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.041 local terms energy: -169.788131 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -592.543553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696626 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.002 local terms energy: -159.987440 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.491864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751152 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -162.267 Base-Backbone interact. energy: 0.599 local terms energy: -167.525653 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -573.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324963 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.001 local terms energy: -152.480903 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -574.953221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073389 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -155.552671 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.120 (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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -569.663823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841343 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.002 local terms energy: -152.505454 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -51.072 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -518.297990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.297990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.749414 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -146.619 Base-Backbone interact. energy: -1.587 local terms energy: -133.094203 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -514.911807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.911807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.754156 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -146.850 Base-Backbone interact. energy: 3.137 local terms energy: -140.867860 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.842 (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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -481.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.460738 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.078 local terms energy: -134.531163 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -408.919841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.537829 (E_RNA) where: Base-Base interactions energy: -285.126 where: short stacking energy: -94.106 Base-Backbone interact. energy: 0.828 local terms energy: -130.240004 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 5.618 (S_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: -603.344030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389715 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.001 local terms energy: -162.670653 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -587.130467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.263474 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.019 local terms energy: -154.022245 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.111 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -576.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196935 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.013 local terms energy: -152.130316 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790942 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.003 local terms energy: -160.561079 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -573.540874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950509 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -166.146 Base-Backbone interact. energy: 0.627 local terms energy: -141.643586 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -562.872344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331243 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.713 local terms energy: -146.992220 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -509.658417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.658417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.293070 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -141.993 Base-Backbone interact. energy: -1.896 local terms energy: -138.773830 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -515.702744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078946 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -137.952 Base-Backbone interact. energy: -2.534 local terms energy: -132.301306 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -40.711 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -469.301680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.301680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.442860 (E_RNA) where: Base-Base interactions energy: -337.732 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.703 local terms energy: -135.007452 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -408.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.622717 (E_RNA) where: Base-Base interactions energy: -302.850 where: short stacking energy: -112.483 Base-Backbone interact. energy: 0.979 local terms energy: -112.751171 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 6.535 (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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -592.079136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403473 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.673016 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.754380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.754380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889580 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.001 local terms energy: -161.726937 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -48.714 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -586.421543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536972 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.002 local terms energy: -156.108902 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -567.998561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.313175 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.002 local terms energy: -144.333574 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -47.365 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -561.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885307 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.002 local terms energy: -146.252972 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -563.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255729 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.003 local terms energy: -143.467207 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -504.140053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.140053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735134 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -131.670 Base-Backbone interact. energy: -1.117 local terms energy: -125.449026 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -503.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023644 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -133.324 Base-Backbone interact. energy: 1.738 local terms energy: -124.374894 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -36.907 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -404.407549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.407549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.712414 (E_RNA) where: Base-Base interactions energy: -294.114 where: short stacking energy: -106.311 Base-Backbone interact. energy: -1.468 local terms energy: -118.280700 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -473.112173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.309123 (E_RNA) where: Base-Base interactions energy: -350.445 where: short stacking energy: -131.668 Base-Backbone interact. energy: 1.610 local terms energy: -129.474742 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -598.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451418 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.004 local terms energy: -165.455315 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.760928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970845 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.395 local terms energy: -162.665913 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.733853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834694 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.002 local terms energy: -160.821999 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.859812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967694 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.005 local terms energy: -151.332438 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.551 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -578.342844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.342844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620890 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.018 local terms energy: -153.101303 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -569.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542571 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.001 local terms energy: -150.171060 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -516.902368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366599 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -143.428 Base-Backbone interact. energy: 1.568 local terms energy: -141.178232 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -518.116954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.116954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811769 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -151.944 Base-Backbone interact. energy: -1.156 local terms energy: -129.772673 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -39.924 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -398.407458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.481564 (E_RNA) where: Base-Base interactions energy: -284.612 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.629 local terms energy: -116.240048 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 3.074 (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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -466.495403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.495403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766390 (E_RNA) where: Base-Base interactions energy: -356.196 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.545 local terms energy: -111.025566 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -597.305292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.305292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614560 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.002 local terms energy: -162.598243 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -588.196666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276747 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.002 local terms energy: -159.198399 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -581.086540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.283627 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.044 local terms energy: -158.335585 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.387 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.801040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934072 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.122 local terms energy: -156.149050 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -587.536494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583035 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.000 local terms energy: -156.335663 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.047 (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: 432 Temperature: 1.150000 Total energy: -560.045695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608139 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -157.830 Base-Backbone interact. energy: 0.033 local terms energy: -141.246958 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -513.471903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617311 (E_RNA) where: Base-Base interactions energy: -376.385 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.675 local terms energy: -137.557428 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -500.513165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.825238 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.028 local terms energy: -130.286876 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -490.170279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.134050 (E_RNA) where: Base-Base interactions energy: -359.555 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.448 local terms energy: -134.130325 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.964 (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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -401.101849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.101849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.438242 (E_RNA) where: Base-Base interactions energy: -294.204 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.695 local terms energy: -110.801814 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -601.501960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.501960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681191 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.123 local terms energy: -163.102529 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.179 (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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -596.429250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.429250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751056 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.043 local terms energy: -162.384182 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -585.641751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769282 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -159.121 Base-Backbone interact. energy: 0.662 local terms energy: -159.931789 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.364 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -583.477628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653853 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.000 local terms energy: -152.978120 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -50.707 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: 433 Temperature: 1.100000 Total energy: -561.958283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287049 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.005 local terms energy: -156.278495 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -47.996 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -571.247584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924664 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.015 local terms energy: -148.374033 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.920 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -517.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.914516 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.889 local terms energy: -144.026255 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -492.636078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.636078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.273242 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -127.798 Base-Backbone interact. energy: -0.310 local terms energy: -131.658831 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -485.721347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.999889 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -127.898 Base-Backbone interact. energy: 1.015 local terms energy: -129.377307 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.650 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -417.661810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.784599 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -107.440 Base-Backbone interact. energy: 1.304 local terms energy: -112.050514 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -608.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002944 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.563255 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -594.462090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.462090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733275 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.000 local terms energy: -160.958261 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -595.204932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.423362 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.001 local terms energy: -167.758110 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -570.345207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658661 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -163.279 Base-Backbone interact. energy: 0.240 local terms energy: -155.132640 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -569.856804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356721 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.275 local terms energy: -159.409586 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -49.593 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -563.302120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518471 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.001 local terms energy: -151.225572 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.860 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: 434 Temperature: 1.200000 Total energy: -517.299654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404453 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -140.336 Base-Backbone interact. energy: 1.220 local terms energy: -127.162344 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -499.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.254228 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.645 local terms energy: -126.864951 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -502.891988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.891988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.553556 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -139.084 Base-Backbone interact. energy: 3.108 local terms energy: -122.641065 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -415.506495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.506495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.889150 (E_RNA) where: Base-Base interactions energy: -319.184 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.398 local terms energy: -104.306858 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 8.383 (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: 435 Temperature: 0.900000 Total energy: -610.624808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.624808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.812733 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.002 local terms energy: -174.584800 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -597.906421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054494 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.002 local terms energy: -160.742895 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -591.386922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699015 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.289 local terms energy: -168.168722 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -567.628985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112817 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.094 local terms energy: -152.838634 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -563.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752864 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.072 local terms energy: -148.446187 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.147 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -561.052262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142086 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -154.852 Base-Backbone interact. energy: 0.188 local terms energy: -150.816263 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.634 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -507.659110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.659110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.442520 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.146 local terms energy: -117.175939 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -38.119 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: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -508.489901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.489901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.497880 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -142.865 Base-Backbone interact. energy: 0.922 local terms energy: -120.608079 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -507.634669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919733 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.456 local terms energy: -137.558882 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -399.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.492824 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -113.507 Base-Backbone interact. energy: 5.492 local terms energy: -97.662890 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.573613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.573613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283695 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.001 local terms energy: -166.302453 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.918 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.367534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379514 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -157.651989 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -588.647143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876126 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -157.479 Base-Backbone interact. energy: 1.087 local terms energy: -165.095397 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -583.664446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815176 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.002 local terms energy: -156.901458 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -576.836059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117321 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.124 local terms energy: -161.906513 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.633288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973111 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.027 local terms energy: -142.282811 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -521.420599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109825 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.067 local terms energy: -142.517669 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -507.963414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431193 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.153 local terms energy: -131.264595 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 2.468 (S_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: 436 Temperature: 1.300000 Total energy: -406.799257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.799257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.722739 (E_RNA) where: Base-Base interactions energy: -309.297 where: short stacking energy: -118.062 Base-Backbone interact. energy: 1.585 local terms energy: -107.011415 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 7.923 (S_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: 436 Temperature: 1.350000 Total energy: -451.453983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.453983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.791609 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -120.912 Base-Backbone interact. energy: 1.548 local terms energy: -121.827580 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.457283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.595893 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.123 local terms energy: -167.059784 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -593.481435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505652 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.010 local terms energy: -165.387247 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -582.432319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714502 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.169 local terms energy: -161.864991 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -578.196333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505687 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.002 local terms energy: -147.404478 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -574.112966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448345 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -156.380 Base-Backbone interact. energy: 3.326 local terms energy: -158.328280 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.701 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -550.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324602 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.007 local terms energy: -136.721392 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -521.664912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.664912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.027636 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -140.395 Base-Backbone interact. energy: -1.379 local terms energy: -133.749965 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -486.660448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.660448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289193 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -126.919 Base-Backbone interact. energy: -1.413 local terms energy: -123.690088 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -390.732262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.679352 (E_RNA) where: Base-Base interactions energy: -295.849 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.694 local terms energy: -101.136437 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 6.947 (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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -499.972641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.707278 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.637 local terms energy: -132.331774 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -36.106 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.316913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.316913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506785 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.239 local terms energy: -167.872313 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.009229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.009229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.189914 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.003 local terms energy: -158.366964 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -592.108161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173919 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.124 local terms energy: -164.513495 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.802541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987409 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.047 local terms energy: -153.147416 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -578.873138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040365 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.003 local terms energy: -160.727546 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.418 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -556.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505317 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.010 local terms energy: -144.421618 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -492.939018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.939018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260716 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.383 local terms energy: -132.368897 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 5.322 (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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -518.171328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.602719 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -130.863 Base-Backbone interact. energy: 0.373 local terms energy: -132.445444 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -37.816 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: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -501.569268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.556048 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.334 local terms energy: -130.182021 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -403.198532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.198532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.691723 (E_RNA) where: Base-Base interactions energy: -304.626 where: short stacking energy: -115.231 Base-Backbone interact. energy: 0.381 local terms energy: -108.446475 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -597.517396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864102 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.001 local terms energy: -165.148741 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.693502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154290 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.132073 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.323 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -583.790103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037621 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.088404 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.248 (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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.799717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951280 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.002 local terms energy: -160.284275 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -572.747150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.382401 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.290 local terms energy: -149.012816 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.497 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -548.055265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.558652 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -161.488 Base-Backbone interact. energy: 4.203 local terms energy: -147.599734 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -504.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.563929 (E_RNA) where: Base-Base interactions energy: -370.480 where: short stacking energy: -126.050 Base-Backbone interact. energy: -1.386 local terms energy: -134.698404 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -508.131275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.131275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396487 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.062 local terms energy: -134.487940 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -503.214451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.528896 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.450 local terms energy: -125.176267 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -380.116958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.116958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.157674 (E_RNA) where: Base-Base interactions energy: -282.292 where: short stacking energy: -108.253 Base-Backbone interact. energy: -1.003 local terms energy: -107.862579 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -613.092489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.092489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.503946 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.006 local terms energy: -169.325872 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -52.231 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -600.856887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538849 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.000 local terms energy: -174.534783 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -51.767 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -588.123009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205952 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.044 local terms energy: -150.216452 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -581.499175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.607915 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.403511 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.171 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -551.768783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948951 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.174 local terms energy: -144.096301 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -563.493290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801902 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.281 local terms energy: -154.350997 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -508.645805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.645805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.381438 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -143.338 Base-Backbone interact. energy: 2.234 local terms energy: -136.761557 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -505.915701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.044163 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -141.260 Base-Backbone interact. energy: -2.663 local terms energy: -129.460614 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -496.278590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.813743 (E_RNA) where: Base-Base interactions energy: -375.672 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.856 local terms energy: -120.285942 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -39.313 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -384.241281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.454131 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -111.241 Base-Backbone interact. energy: 1.898 local terms energy: -101.402399 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -599.939997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200994 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.017 local terms energy: -161.525424 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -597.500405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822732 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -155.692295 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.757001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071324 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.013 local terms energy: -164.649219 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.649 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -568.165771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181090 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.005 local terms energy: -153.032105 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -582.341636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708714 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.153442 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -561.099940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.354708 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.004 local terms energy: -138.688013 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -508.640105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035488 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -138.547 Base-Backbone interact. energy: -1.255 local terms energy: -135.986920 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -520.454600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679816 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.926 local terms energy: -135.597703 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -496.710226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.710226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.693491 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.501 local terms energy: -125.321542 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.065 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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -418.823594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.823594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.635127 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.070 local terms energy: -101.488480 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761138 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.001 local terms energy: -167.154971 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.177 (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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -599.944984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184320 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -173.726561 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.592668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774587 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.018 local terms energy: -161.080378 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -571.304357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427749 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.003 local terms energy: -157.197001 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808401 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.001 local terms energy: -162.152522 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -565.452652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758954 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.002 local terms energy: -140.958014 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -49.020 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -509.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188713 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -138.196 Base-Backbone interact. energy: 1.155 local terms energy: -134.716784 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -37.783 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -497.142339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520710 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -131.729 Base-Backbone interact. energy: -1.761 local terms energy: -139.243635 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 3.378 (S_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: 442 Temperature: 1.300000 Total energy: -485.020259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.020259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.382771 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.500 local terms energy: -128.238711 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -400.500482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.500482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.679457 (E_RNA) where: Base-Base interactions energy: -295.356 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.168 local terms energy: -108.155869 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -595.681403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776556 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.001 local terms energy: -165.169119 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.227066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359216 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.001 local terms energy: -154.937223 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.540067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701168 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.885360 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.107541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690888 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.005 local terms energy: -166.287073 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -569.198184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566239 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.017 local terms energy: -145.516773 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -577.929075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180599 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.006 local terms energy: -149.621916 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.861 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -511.287787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.287787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.322650 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -131.426 Base-Backbone interact. energy: 2.481 local terms energy: -140.526687 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -508.639316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.639316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355200 (E_RNA) where: Base-Base interactions energy: -361.791 where: short stacking energy: -126.697 Base-Backbone interact. energy: 0.916 local terms energy: -148.480658 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -515.279047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.279047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517860 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -145.925 Base-Backbone interact. energy: 0.973 local terms energy: -134.177779 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -40.843 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -433.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.299429 (E_RNA) where: Base-Base interactions energy: -322.650 where: short stacking energy: -118.808 Base-Backbone interact. energy: 0.393 local terms energy: -116.608942 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -598.145205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499227 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.892505 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -587.380690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630182 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.001 local terms energy: -160.089561 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -592.675437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805490 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -173.154782 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -574.229750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375661 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -161.498461 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -565.598963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899962 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.154 local terms energy: -147.817401 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.494 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -555.749168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455039 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.009 local terms energy: -144.829893 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -498.674377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.211693 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.577 local terms energy: -121.153211 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -497.065219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.065219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647441 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.839 local terms energy: -116.228664 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -500.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.059282 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.697 local terms energy: -125.518747 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -41.725 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: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -447.410229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.410229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.275471 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -122.325 Base-Backbone interact. energy: 1.913 local terms energy: -128.765517 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -596.690487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095911 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.001 local terms energy: -158.066205 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.819818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982043 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.006 local terms energy: -162.511432 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.532715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677985 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.242 local terms energy: -156.482165 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -576.156278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325476 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.581 local terms energy: -156.940676 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -574.785107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168433 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.002 local terms energy: -146.309613 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.880 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: 445 Temperature: 1.150000 Total energy: -563.239905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.239905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799736 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.080 local terms energy: -151.338030 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -512.100650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.275687 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -142.080 Base-Backbone interact. energy: 1.292 local terms energy: -130.876992 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.132 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -493.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112015 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -135.453 Base-Backbone interact. energy: 1.682 local terms energy: -130.267994 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -501.306721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.068844 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.400 local terms energy: -141.138259 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -443.589614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.589614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.971991 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.089 local terms energy: -107.583288 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934388 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -170.922702 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -591.483641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595097 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.124 local terms energy: -159.025925 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -591.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192715 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.213773 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -578.955781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450515 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.001 local terms energy: -148.249412 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -568.869437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.869437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162025 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.032 local terms energy: -149.564686 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.175363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.379918 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.001 local terms energy: -142.999281 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -510.204913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398335 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -129.463 Base-Backbone interact. energy: 4.858 local terms energy: -131.127969 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -512.164070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.164070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810590 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.599 local terms energy: -129.243700 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -467.834318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.834318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.044710 (E_RNA) where: Base-Base interactions energy: -335.126 where: short stacking energy: -126.117 Base-Backbone interact. energy: 3.798 local terms energy: -138.716487 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -434.513190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.499258 (E_RNA) where: Base-Base interactions energy: -318.771 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.069 local terms energy: -117.659247 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -600.241795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370090 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.280 local terms energy: -163.529770 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -595.815326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032703 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.173 local terms energy: -167.099972 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -592.757210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856171 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.290 local terms energy: -160.214031 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -582.822612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345343 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.005 local terms energy: -161.463181 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -51.052 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -567.655609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940908 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.008 local terms energy: -155.303619 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -572.900631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377967 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.058 local terms energy: -157.730869 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.586 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -501.843688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.843688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.883029 (E_RNA) where: Base-Base interactions energy: -357.474 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.865 local terms energy: -146.565696 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -522.088116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.088116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.612777 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -143.063 Base-Backbone interact. energy: -1.298 local terms energy: -131.704844 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -485.290860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.290860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911249 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -135.608 Base-Backbone interact. energy: 0.558 local terms energy: -123.904084 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -40.188 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -439.862512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.862512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.512986 (E_RNA) where: Base-Base interactions energy: -326.158 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.957 local terms energy: -117.398235 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -10.950 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 4.650 (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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -603.475435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737106 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -168.361270 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -591.657997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789290 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.001 local terms energy: -157.636782 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -594.645252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959323 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.003 local terms energy: -167.316487 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.775 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -581.728903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016298 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.050 local terms energy: -153.257738 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -574.325587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980331 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.002 local terms energy: -154.854852 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.599 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -561.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950246 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.212 local terms energy: -148.889266 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -520.822599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505210 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -139.226 Base-Backbone interact. energy: -1.424 local terms energy: -138.335404 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -518.228998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.228998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.868641 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.372 local terms energy: -132.278656 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -39.066 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -442.151711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.151711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057097 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -113.082 Base-Backbone interact. energy: 1.026 local terms energy: -125.868897 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -504.138643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.138643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.775972 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -142.791 Base-Backbone interact. energy: 0.050 local terms energy: -122.337162 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -612.616747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.616747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714978 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.001 local terms energy: -171.314625 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.888413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.888413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908481 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -165.064260 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.154 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -591.296633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324122 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.001 local terms energy: -157.470769 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359898 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.042 local terms energy: -160.788852 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.846 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -575.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350313 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.123 local terms energy: -151.705783 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -560.728513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111421 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.001 local terms energy: -149.359887 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -520.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.788841 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.316 local terms energy: -144.454303 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -518.828279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424276 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -146.319 Base-Backbone interact. energy: 2.150 local terms energy: -131.521836 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.793 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -422.457438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.199737 (E_RNA) where: Base-Base interactions energy: -324.352 where: short stacking energy: -126.345 Base-Backbone interact. energy: 2.236 local terms energy: -114.084419 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 13.742 (S_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: 449 Temperature: 1.350000 Total energy: -488.460520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068750 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -135.205 Base-Backbone interact. energy: 3.636 local terms energy: -127.210828 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -604.421880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500459 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.533522 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -596.906999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122370 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.026 local terms energy: -166.877465 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.699317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907645 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.011 local terms energy: -156.257676 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -48.689 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: 450 Temperature: 1.050000 Total energy: -565.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766902 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.005 local terms energy: -155.487825 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -573.802189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943708 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.007 local terms energy: -154.844728 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -566.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455558 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.021 local terms energy: -149.852726 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -509.529048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325509 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -133.730 Base-Backbone interact. energy: 2.303 local terms energy: -131.291268 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -501.673532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.673532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.017195 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.295 local terms energy: -135.989193 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -498.371278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.371278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346015 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.526 local terms energy: -128.586270 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -40.947 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -435.754977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.754977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.439564 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -118.606 Base-Backbone interact. energy: 0.271 local terms energy: -109.129523 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -605.823811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161606 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.001 local terms energy: -167.328967 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.636360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725991 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.002 local terms energy: -161.167510 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.181 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -591.299257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482106 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.000 local terms energy: -160.781578 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -577.043091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401833 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.042 local terms energy: -155.684678 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.645 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -570.224533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536829 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.001 local terms energy: -157.053408 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -569.096674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518173 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.002 local terms energy: -148.773501 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -512.776889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.776889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.436892 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.870 local terms energy: -127.083697 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -489.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.168829 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -134.421 Base-Backbone interact. energy: 1.222 local terms energy: -136.262984 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -506.705008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.705008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561504 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.269 local terms energy: -131.185981 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -421.381643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.381643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.093267 (E_RNA) where: Base-Base interactions energy: -312.636 where: short stacking energy: -116.560 Base-Backbone interact. energy: 1.751 local terms energy: -123.208198 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 12.712 (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: 452 Temperature: 0.900000 Total energy: -603.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461251 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.002 local terms energy: -160.401456 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -597.566922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.566922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.784947 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.000 local terms energy: -161.969133 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -584.348374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626608 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.050 local terms energy: -154.842617 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.708 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -576.498153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167715 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.000 local terms energy: -153.574203 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -46.902 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -578.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624071 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.001 local terms energy: -152.200167 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -554.515967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678697 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.005 local terms energy: -145.554773 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -497.776834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.776834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.273000 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -135.838 Base-Backbone interact. energy: 0.914 local terms energy: -131.783532 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -485.649075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.649075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.198748 (E_RNA) where: Base-Base interactions energy: -353.933 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.304 local terms energy: -135.961777 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -513.082434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612693 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -143.469 Base-Backbone interact. energy: 4.153 local terms energy: -128.085223 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -389.682785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.863910 (E_RNA) where: Base-Base interactions energy: -279.019 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.421 local terms energy: -119.620902 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -596.256862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428858 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -162.093 Base-Backbone interact. energy: 0.015 local terms energy: -165.553550 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -592.102303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568212 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -163.013450 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -51.815 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -594.326949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392463 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.001 local terms energy: -168.279657 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -580.952933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220858 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.005 local terms energy: -148.141165 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -47.603 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -574.770529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060255 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.044 local terms energy: -149.366140 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.579 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -568.776842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886937 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.313 local terms energy: -148.843765 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -516.484354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.516039 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.688 local terms energy: -133.783739 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -507.771678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.771678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.483801 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -135.339 Base-Backbone interact. energy: -1.223 local terms energy: -126.770685 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -497.155531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.155531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.901682 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.933 local terms energy: -123.490910 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -41.654 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -416.215264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.215264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.142647 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -124.122 Base-Backbone interact. energy: 1.016 local terms energy: -116.379697 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.638825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.638825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751918 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.123 local terms energy: -168.810387 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -599.061754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386803 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.002 local terms energy: -171.604768 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.598 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: 454 Temperature: 1.000000 Total energy: -596.591750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693567 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.001 local terms energy: -167.890834 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -581.039610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414763 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.002 local terms energy: -151.446017 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -569.853237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035352 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.003 local terms energy: -154.642755 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -568.327402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899463 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -151.245165 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -46.102 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -511.767074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.767074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609597 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.836 local terms energy: -138.906423 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -503.297177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300582 (E_RNA) where: Base-Base interactions energy: -374.674 where: short stacking energy: -144.532 Base-Backbone interact. energy: 1.414 local terms energy: -132.040875 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -498.873892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.766328 (E_RNA) where: Base-Base interactions energy: -363.411 where: short stacking energy: -138.141 Base-Backbone interact. energy: 1.485 local terms energy: -139.840773 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -416.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.778060 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.296 local terms energy: -113.749437 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -601.045745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212603 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.004 local terms energy: -174.418869 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.820610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935429 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.000 local terms energy: -165.475899 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -591.127051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479042 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.196825 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473944 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.367 local terms energy: -162.359835 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -579.355690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737681 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.043 local terms energy: -154.784779 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -564.268686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390627 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.001 local terms energy: -144.315856 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -517.751710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217692 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -135.905 Base-Backbone interact. energy: 3.202 local terms energy: -135.864689 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -515.161867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.161867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.534824 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -132.394 Base-Backbone interact. energy: -1.855 local terms energy: -144.789046 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 6.373 (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: 455 Temperature: 1.300000 Total energy: -492.479190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.935374 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -136.725 Base-Backbone interact. energy: 0.585 local terms energy: -126.631612 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -37.284 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -412.835276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.835276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.781308 (E_RNA) where: Base-Base interactions energy: -311.397 where: short stacking energy: -117.744 Base-Backbone interact. energy: 0.195 local terms energy: -112.579368 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989210 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.001 local terms energy: -163.482653 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -593.944551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304073 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.000 local terms energy: -166.904050 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.628 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -594.864539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942706 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.010 local terms energy: -169.222070 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -581.294646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539219 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.002 local terms energy: -161.562836 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -580.933473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375846 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.004 local terms energy: -159.214253 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.832363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057013 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.006 local terms energy: -150.078660 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -519.003117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369603 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -134.478 Base-Backbone interact. energy: 2.813 local terms energy: -146.976671 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -512.941784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565608 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.149 local terms energy: -127.067867 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -483.162917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.162917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.150343 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.439 local terms energy: -124.206269 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -414.817599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.817599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.022341 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -105.918 Base-Backbone interact. energy: 0.174 local terms energy: -104.755838 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -595.169365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372477 (E_RNA) where: Base-Base interactions energy: -425.826 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.240 local terms energy: -169.306024 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -595.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052163 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.010 local terms energy: -157.352481 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -593.805676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251208 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.002 local terms energy: -166.415144 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.403 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.147964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223604 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.230522 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.591 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -575.770253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310906 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.001 local terms energy: -156.757998 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.638 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -574.400525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022961 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.003 local terms energy: -147.150912 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.324 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -502.274924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.095463 (E_RNA) where: Base-Base interactions energy: -371.796 where: short stacking energy: -138.128 Base-Backbone interact. energy: -1.494 local terms energy: -132.806066 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -513.836346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307404 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -141.031 Base-Backbone interact. energy: 0.125 local terms energy: -129.490986 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -504.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325233 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.398 local terms energy: -118.357258 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -422.196138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.572182 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -108.868 Base-Backbone interact. energy: 0.632 local terms energy: -106.943615 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -600.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226964 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.042 local terms energy: -163.749448 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -597.841629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090798 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.003 local terms energy: -164.587368 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.035 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.849705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.926036 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.002 local terms energy: -156.710685 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -52.040 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -572.383597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618109 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.111 local terms energy: -152.035564 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.631 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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -572.047278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289895 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.125 local terms energy: -154.014130 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.936 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.906372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476713 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.002 local terms energy: -154.122628 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -528.877600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926451 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -144.757 Base-Backbone interact. energy: 1.268 local terms energy: -140.653604 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -499.122845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.122845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.325232 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -124.192 Base-Backbone interact. energy: 1.611 local terms energy: -139.129282 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -33.040 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -418.959557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.959557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.890253 (E_RNA) where: Base-Base interactions energy: -301.433 where: short stacking energy: -108.528 Base-Backbone interact. energy: 1.486 local terms energy: -127.943147 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 8.931 (S_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: 458 Temperature: 1.350000 Total energy: -472.530603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199716 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -124.946 Base-Backbone interact. energy: 0.226 local terms energy: -117.149450 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -37.045 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: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -601.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810112 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.000 local terms energy: -169.126075 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.106 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.653243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852609 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.000 local terms energy: -159.471057 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -591.670793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137016 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -163.274 Base-Backbone interact. energy: 0.571 local terms energy: -160.960861 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -583.525736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903765 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.580 local terms energy: -165.445904 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.804 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: 459 Temperature: 1.100000 Total energy: -568.387961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463364 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.246 local terms energy: -144.885812 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -44.376 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -553.858857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.858857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451533 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.628 local terms energy: -141.031482 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -512.729867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062017 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -141.404 Base-Backbone interact. energy: -1.343 local terms energy: -133.351763 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -498.156648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.156648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.794513 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -127.161 Base-Backbone interact. energy: 3.271 local terms energy: -137.953112 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -402.505557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.505557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.647808 (E_RNA) where: Base-Base interactions energy: -301.737 where: short stacking energy: -117.241 Base-Backbone interact. energy: 0.635 local terms energy: -108.752670 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -471.623498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.623498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.764369 (E_RNA) where: Base-Base interactions energy: -344.299 where: short stacking energy: -123.225 Base-Backbone interact. energy: 3.256 local terms energy: -138.720919 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.117875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.349611 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.000 local terms energy: -174.984603 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.834 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -592.575569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762815 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.004 local terms energy: -160.816776 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.263 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -590.112505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.727013 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.011 local terms energy: -157.544275 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.992 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -581.927018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319882 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.004 local terms energy: -156.261799 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -578.024387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171826 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.001 local terms energy: -164.993859 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.468536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.468536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850733 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.022 local terms energy: -149.775729 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -505.844150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.844150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.798076 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -139.958 Base-Backbone interact. energy: 1.077 local terms energy: -140.995273 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -516.495575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.495575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793656 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -136.557 Base-Backbone interact. energy: -1.110 local terms energy: -138.061228 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.745 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -502.205513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.205513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454093 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -125.987 Base-Backbone interact. energy: 0.381 local terms energy: -144.532385 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -408.946807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.946807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.728335 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -109.858 Base-Backbone interact. energy: 0.061 local terms energy: -113.463575 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -604.324669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.324669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679425 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.002 local terms energy: -171.321656 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -591.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817494 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -163.584 Base-Backbone interact. energy: 0.140 local terms energy: -159.655393 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.919 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -593.817692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032009 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.000 local terms energy: -162.632966 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.451 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: 461 Temperature: 1.050000 Total energy: -591.317101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518365 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.006 local terms energy: -168.967157 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -563.848704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.289071 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.002 local terms energy: -143.732976 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -568.492301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804491 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -141.572020 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.183 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: 461 Temperature: 1.200000 Total energy: -520.428383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.428383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341678 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -140.089 Base-Backbone interact. energy: -1.340 local terms energy: -143.121725 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -512.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.710185 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -135.672 Base-Backbone interact. energy: -1.337 local terms energy: -140.717773 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -505.149085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903361 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.728 local terms energy: -117.937184 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -416.909960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.909960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.278644 (E_RNA) where: Base-Base interactions energy: -296.661 where: short stacking energy: -108.372 Base-Backbone interact. energy: 0.194 local terms energy: -126.812170 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.683044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767607 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.216 local terms energy: -162.144088 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -595.806268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.879427 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.004 local terms energy: -169.348531 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -598.806757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011040 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.002 local terms energy: -160.680962 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.128 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -581.920058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.920058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002750 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.002 local terms energy: -148.775174 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.916 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -570.089447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.541329 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.994141 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -557.713601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.831218 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -142.068242 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -512.692740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658346 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -138.499 Base-Backbone interact. energy: 0.388 local terms energy: -132.058641 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -498.761080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.741491 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -136.444 Base-Backbone interact. energy: 0.176 local terms energy: -132.009228 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -481.636636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.636636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025148 (E_RNA) where: Base-Base interactions energy: -354.702 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.353 local terms energy: -127.969622 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -38.304 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -397.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.147399 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -101.664 Base-Backbone interact. energy: 0.795 local terms energy: -94.857399 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -597.967613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122427 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.001 local terms energy: -164.124723 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -596.318898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430356 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -157.433917 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.128963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312634 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -166.081 Base-Backbone interact. energy: 0.514 local terms energy: -161.654841 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.525 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: 463 Temperature: 1.050000 Total energy: -582.078038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513402 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -156.026 Base-Backbone interact. energy: 0.094 local terms energy: -156.681363 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.792316 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.006 local terms energy: -151.094240 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.478 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -571.918532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046605 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -155.626386 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -510.067325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798185 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -139.619 Base-Backbone interact. energy: 0.078 local terms energy: -123.269638 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -510.245951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862099 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -137.046 Base-Backbone interact. energy: 0.023 local terms energy: -132.788512 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -40.527 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -491.833462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.833462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727159 (E_RNA) where: Base-Base interactions energy: -357.930 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.781 local terms energy: -134.016807 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -392.642200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.642200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.111135 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -94.915 Base-Backbone interact. energy: 1.050 local terms energy: -115.998845 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -598.349773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499091 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.004 local terms energy: -161.634497 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -588.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441390 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.002 local terms energy: -162.798700 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -577.961152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.072962 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.000 local terms energy: -152.944625 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.259435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382418 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.005 local terms energy: -160.418159 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -577.912824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227495 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.014 local terms energy: -145.283795 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.758 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -568.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203285 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.001 local terms energy: -156.184678 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -531.031234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.476416 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.532 local terms energy: -134.518717 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -490.531681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912262 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.521 local terms energy: -122.451203 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -500.244370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.244370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.544538 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -132.421 Base-Backbone interact. energy: 1.710 local terms energy: -130.947049 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.790 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -387.948288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.948288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.371739 (E_RNA) where: Base-Base interactions energy: -291.532 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.495 local terms energy: -107.344269 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -600.318816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.423094 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -169.946645 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.817 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: 465 Temperature: 0.950000 Total energy: -589.622740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980633 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.002 local terms energy: -162.975154 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -594.657337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738114 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.004 local terms energy: -164.904710 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -575.991532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094767 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.002 local terms energy: -144.613649 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917961 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -153.061300 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -525.155959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615182 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.737 local terms energy: -132.775331 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -558.114413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201229 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.002 local terms energy: -151.623771 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -478.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.623230 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -132.821 Base-Backbone interact. energy: 1.553 local terms energy: -120.134000 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -487.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995290 (E_RNA) where: Base-Base interactions energy: -361.365 where: short stacking energy: -129.393 Base-Backbone interact. energy: 0.065 local terms energy: -127.695242 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -392.108096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.361535 (E_RNA) where: Base-Base interactions energy: -299.420 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.987 local terms energy: -102.954281 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -595.703333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752544 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.004 local terms energy: -158.987032 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -599.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869456 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.427 local terms energy: -167.539736 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.786 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -585.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379240 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -161.307038 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -578.596714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931352 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.286 local terms energy: -157.912766 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -575.510350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665042 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.000 local terms energy: -158.206295 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -51.063 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -528.589860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907519 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -140.608 Base-Backbone interact. energy: 0.221 local terms energy: -146.115212 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -40.987 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: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -560.163069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530004 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -154.452 Base-Backbone interact. energy: 0.052 local terms energy: -149.532410 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -498.170555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.286046 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -139.604 Base-Backbone interact. energy: 1.994 local terms energy: -139.121040 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -476.527258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986585 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -133.918 Base-Backbone interact. energy: 5.688 local terms energy: -129.438899 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -37.601 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -391.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.394234 (E_RNA) where: Base-Base interactions energy: -297.672 where: short stacking energy: -110.472 Base-Backbone interact. energy: 3.880 local terms energy: -101.602326 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -590.895355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955684 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.006 local terms energy: -152.849606 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -51.027 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -607.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484056 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.003 local terms energy: -176.776502 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.339 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -591.623045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725350 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.002 local terms energy: -160.560965 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.942479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176127 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.179 local terms energy: -151.849767 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -571.010839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173640 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.002 local terms energy: -149.719271 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -567.277195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492699 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.006 local terms energy: -147.730050 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -48.220 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: 467 Temperature: 1.200000 Total energy: -512.554831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.913075 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.240 local terms energy: -138.328549 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -493.303487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.303487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774596 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -141.628 Base-Backbone interact. energy: -1.446 local terms energy: -118.955855 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 5.471 (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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -470.013610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234122 (E_RNA) where: Base-Base interactions energy: -346.190 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.319 local terms energy: -125.724613 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -411.703627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.703627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.650618 (E_RNA) where: Base-Base interactions energy: -300.222 where: short stacking energy: -103.663 Base-Backbone interact. energy: 0.122 local terms energy: -117.549737 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -604.796643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053854 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.002 local terms energy: -169.300006 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.457 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -593.602165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716340 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.001 local terms energy: -163.119184 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.693 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.087199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325222 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.004 local terms energy: -162.718142 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -569.260635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813568 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.529 local terms energy: -151.124469 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.026 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: 468 Temperature: 1.100000 Total energy: -570.829723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933319 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -157.684 Base-Backbone interact. energy: 2.055 local terms energy: -154.786116 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -564.992408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.992408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298445 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.242 local terms energy: -144.498100 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.411 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -507.617361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.466243 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.500 local terms energy: -137.965903 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -477.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.715414 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.051 local terms energy: -122.098228 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 3.329 (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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -485.521163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980792 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.346 local terms energy: -123.136713 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -38.339 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -403.927338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595192 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -91.975 Base-Backbone interact. energy: 2.053 local terms energy: -107.703178 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H98-49453af9_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -599.584405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987572 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.016 local terms energy: -173.610001 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.256 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -596.878105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956694 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.003 local terms energy: -159.123894 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -590.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860027 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.000 local terms energy: -159.358813 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.440 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -575.373130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768364 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.001 local terms energy: -151.570156 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -571.064742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460316 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.042 local terms energy: -151.763376 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -561.227997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.227997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541004 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.009 local terms energy: -139.372359 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -508.430343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.430343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.068960 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.357 local terms energy: -133.283639 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -506.354619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274182 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.895 local terms energy: -140.813575 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -501.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.793892 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.647 local terms energy: -146.061403 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -416.320732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.320732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.031930 (E_RNA) where: Base-Base interactions energy: -309.089 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.549 local terms energy: -113.393629 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE