SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_300-bafef33d/inputs/seq.fa: 2 curr_seq: _AUCUCUUGUGUCUCAGCCUCC_ curr_seq: _GGAGGCUGAGACACAAGAGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCUCUUGUGUCUCAGCCUCC chainId: B, chainSeq: GGAGGCUGAGACACAAGAGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389724 (E_RNA) where: Base-Base interactions energy: -5.004 where: short stacking energy: -5.004 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: 756.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -424.569768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.569768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.551010 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -112.952 Base-Backbone interact. energy: 0.448 local terms energy: -127.870472 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -325.956005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.956005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.603043 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -87.357 Base-Backbone interact. energy: 0.006 local terms energy: -113.835871 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -385.208583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.208583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736829 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.279 local terms energy: -132.724479 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 8.528 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -329.587052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.587052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.942059 (E_RNA) where: Base-Base interactions energy: -226.208 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.347 local terms energy: -115.018416 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -327.605435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626873 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.621 local terms energy: -106.311366 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 12.021 (S_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: -416.625361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.625361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.993782 (E_RNA) where: Base-Base interactions energy: -310.698 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.116 local terms energy: -110.638482 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -363.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.802593 (E_RNA) where: Base-Base interactions energy: -279.771 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.316 local terms energy: -98.126996 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -369.080487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.080487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.363846 (E_RNA) where: Base-Base interactions energy: -274.557 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.598 local terms energy: -105.702730 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -239.427130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.427130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783091 (E_RNA) where: Base-Base interactions energy: -173.575 where: short stacking energy: -56.716 Base-Backbone interact. energy: -0.708 local terms energy: -86.500304 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 21.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -220.485671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.485671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.792376 (E_RNA) where: Base-Base interactions energy: -170.443 where: short stacking energy: -61.779 Base-Backbone interact. energy: 1.533 local terms energy: -75.882631 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 24.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -466.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019250 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -108.668 Base-Backbone interact. energy: 0.732 local terms energy: -123.906892 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -437.620544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.620544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.748788 (E_RNA) where: Base-Base interactions energy: -323.265 where: short stacking energy: -111.403 Base-Backbone interact. energy: 0.461 local terms energy: -120.584174 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -397.658155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.658155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.089030 (E_RNA) where: Base-Base interactions energy: -295.198 where: short stacking energy: -109.972 Base-Backbone interact. energy: -0.394 local terms energy: -113.497003 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -376.040956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.040956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.525644 (E_RNA) where: Base-Base interactions energy: -278.457 where: short stacking energy: -101.395 Base-Backbone interact. energy: -0.281 local terms energy: -108.982898 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -416.779688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.779688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.233706 (E_RNA) where: Base-Base interactions energy: -316.551 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.595 local terms energy: -110.247485 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -426.167493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.167493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.710306 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.391 local terms energy: -126.937222 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -440.334331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.334331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.170172 (E_RNA) where: Base-Base interactions energy: -312.939 where: short stacking energy: -114.984 Base-Backbone interact. energy: -1.136 local terms energy: -131.442402 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -378.389855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.389855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.204432 (E_RNA) where: Base-Base interactions energy: -275.588 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.203 local terms energy: -106.413635 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -323.599850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.599850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.247509 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -85.381 Base-Backbone interact. energy: -0.706 local terms energy: -98.303060 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 18.648 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -281.927170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.927170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.734461 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -86.456 Base-Backbone interact. energy: 1.911 local terms energy: -92.983903 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 20.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.937142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.937142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.972019 (E_RNA) where: Base-Base interactions energy: -332.315 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.113 local terms energy: -130.908215 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -466.943850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.943850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.549909 (E_RNA) where: Base-Base interactions energy: -347.041 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.083 local terms energy: -123.425490 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -415.610251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.610251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.730003 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -120.326 Base-Backbone interact. energy: 1.388 local terms energy: -112.174599 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -448.205787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.205787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.457257 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.516 local terms energy: -112.969358 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -457.090371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.090371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096814 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.420 local terms energy: -126.966218 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 10.006 (S_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: 4 Temperature: 1.150000 Total energy: -452.653315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.653315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.035314 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.009 local terms energy: -125.422708 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -457.898628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.898628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.604103 (E_RNA) where: Base-Base interactions energy: -340.681 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.106 local terms energy: -123.595235 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -412.456953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.456953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.638989 (E_RNA) where: Base-Base interactions energy: -286.056 where: short stacking energy: -105.023 Base-Backbone interact. energy: -0.367 local terms energy: -135.215917 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -330.509138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.509138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.919938 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.948 local terms energy: -113.774133 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 18.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -326.345794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.345794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.103665 (E_RNA) where: Base-Base interactions energy: -239.986 where: short stacking energy: -89.917 Base-Backbone interact. energy: 3.368 local terms energy: -105.338557 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -453.559863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.559863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.592494 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.211 local terms energy: -128.605635 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -469.972980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.972980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.429892 (E_RNA) where: Base-Base interactions energy: -342.751 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.029 local terms energy: -131.649370 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 4.457 (S_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: -427.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.070472 (E_RNA) where: Base-Base interactions energy: -317.091 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.625 local terms energy: -119.354930 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 9.490 (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: 5 Temperature: 1.050000 Total energy: -468.102412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424400 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.924 local terms energy: -115.353313 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -450.315389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.315389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.188857 (E_RNA) where: Base-Base interactions energy: -338.903 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.414 local terms energy: -117.871099 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 6.873 (S_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: 5 Temperature: 1.150000 Total energy: -476.162172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.162172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.321736 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.829 local terms energy: -122.143848 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -416.088744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.088744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.991455 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -120.733 Base-Backbone interact. energy: -1.226 local terms energy: -121.334775 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 12.903 (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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -411.414069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.631975 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.597 local terms energy: -125.417046 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -330.330279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.330279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.689929 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.324 local terms energy: -105.945988 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -26.875 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -371.825879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804326 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.376 local terms energy: -99.775662 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -499.531075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012280 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.161 local terms energy: -138.263384 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -448.725692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.725692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000020 (E_RNA) where: Base-Base interactions energy: -332.438 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.067 local terms energy: -120.570826 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -488.375772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.375772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.869161 (E_RNA) where: Base-Base interactions energy: -362.865 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.239 local terms energy: -131.855671 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -469.184916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.219566 (E_RNA) where: Base-Base interactions energy: -343.031 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.307 local terms energy: -130.881584 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 5.035 (S_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: 6 Temperature: 1.100000 Total energy: -502.980128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.980128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209054 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.760 local terms energy: -126.191510 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -442.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.976893 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -123.037 Base-Backbone interact. energy: -1.080 local terms energy: -109.852673 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -470.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.309183 (E_RNA) where: Base-Base interactions energy: -360.538 where: short stacking energy: -130.300 Base-Backbone interact. energy: -0.128 local terms energy: -110.643300 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -32.363 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -401.170518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.170518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.120293 (E_RNA) where: Base-Base interactions energy: -284.649 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.023 local terms energy: -126.784917 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -390.217294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.217294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.765217 (E_RNA) where: Base-Base interactions energy: -287.639 where: short stacking energy: -103.252 Base-Backbone interact. energy: -2.324 local terms energy: -112.801674 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -362.228845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.228845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.339132 (E_RNA) where: Base-Base interactions energy: -275.485 where: short stacking energy: -109.989 Base-Backbone interact. energy: 1.684 local terms energy: -103.539006 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 15.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -500.213796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.213796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285126 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.064 local terms energy: -125.027037 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.938 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: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -513.111235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.111235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.670189 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -137.304 Base-Backbone interact. energy: 0.104 local terms energy: -151.360556 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -450.774781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.972118 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.097 local terms energy: -124.563576 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -508.322281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.322281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.169696 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.032 local terms energy: -136.760346 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -500.368922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.368922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364935 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.452 local terms energy: -129.020070 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.996 (S_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: 7 Temperature: 1.150000 Total energy: -500.945374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168009 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.051 local terms energy: -126.561798 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.628 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -444.238911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.238911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.540580 (E_RNA) where: Base-Base interactions energy: -317.274 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.757 local terms energy: -132.509592 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -410.768325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.768325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881644 (E_RNA) where: Base-Base interactions energy: -309.910 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.682 local terms energy: -111.288916 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 11.113 (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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -393.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.555805 (E_RNA) where: Base-Base interactions energy: -290.309 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.207 local terms energy: -113.039336 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -381.203403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.445980 (E_RNA) where: Base-Base interactions energy: -288.382 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.389 local terms energy: -97.674729 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 5.243 (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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -514.352906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245396 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.013 local terms energy: -129.935457 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -512.068598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.068598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.779151 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.996 local terms energy: -142.534457 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 8.711 (S_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: 8 Temperature: 1.000000 Total energy: -518.885450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.885450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265426 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.382 local terms energy: -136.345410 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -463.469162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.469162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.555183 (E_RNA) where: Base-Base interactions energy: -341.299 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.871 local terms energy: -129.385759 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -509.892142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.892142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.896845 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.351 local terms energy: -126.320945 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -501.435738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672392 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.096 local terms energy: -121.425422 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -425.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.303433 (E_RNA) where: Base-Base interactions energy: -304.512 where: short stacking energy: -121.205 Base-Backbone interact. energy: -1.643 local terms energy: -134.148694 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -443.982785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.982785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.137249 (E_RNA) where: Base-Base interactions energy: -330.531 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.329 local terms energy: -120.277693 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -435.908458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.908458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.690756 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.225 local terms energy: -120.741816 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -392.507195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.507195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.119104 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -101.352 Base-Backbone interact. energy: -0.722 local terms energy: -113.612614 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -509.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871203 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.538 local terms energy: -137.649665 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -526.599939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.741473 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.183 local terms energy: -143.811653 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -504.798021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.798021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081639 (E_RNA) where: Base-Base interactions energy: -372.657 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.223 local terms energy: -139.201386 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -520.932701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.932701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.019032 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -151.454 Base-Backbone interact. energy: 1.135 local terms energy: -134.333079 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.053 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -455.152155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.152155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.879155 (E_RNA) where: Base-Base interactions energy: -329.323 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.688 local terms energy: -131.868231 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -520.753827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431431 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.022 local terms energy: -144.113106 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.256 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -419.178745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.178745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.275094 (E_RNA) where: Base-Base interactions energy: -305.103 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.214 local terms energy: -119.958134 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -441.766459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.994821 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -118.084 Base-Backbone interact. energy: 0.803 local terms energy: -119.512620 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.055 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -441.246295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.246295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.330371 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -126.679 Base-Backbone interact. energy: -1.159 local terms energy: -112.547677 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -396.472074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.472074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617340 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.029 local terms energy: -113.560498 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -529.949140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921920 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.488 local terms energy: -143.760973 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 4.973 (S_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: 10 Temperature: 0.950000 Total energy: -494.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586078 (E_RNA) where: Base-Base interactions energy: -357.671 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.124 local terms energy: -139.791237 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -533.066930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918926 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.222 local terms energy: -140.662984 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -496.075138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.075138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246396 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -142.769 Base-Backbone interact. energy: -1.156 local terms energy: -149.861427 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 9.171 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -517.075176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944617 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.008 local terms energy: -138.607605 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -37.468 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -443.621123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.621123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.776652 (E_RNA) where: Base-Base interactions energy: -323.635 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.943 local terms energy: -126.285797 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.142917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.142917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.591079 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.209 local terms energy: -139.897926 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 11.448 (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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -397.525766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.525766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.361322 (E_RNA) where: Base-Base interactions energy: -304.242 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.229 local terms energy: -107.890126 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 14.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -417.744783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.744783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.040660 (E_RNA) where: Base-Base interactions energy: -312.611 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.228 local terms energy: -115.201423 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -438.061202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.061202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.487712 (E_RNA) where: Base-Base interactions energy: -323.866 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.993 local terms energy: -120.628481 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -528.070575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.070575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.974489 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -145.725 Base-Backbone interact. energy: 0.273 local terms energy: -144.709366 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -534.489434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686155 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -153.247 Base-Backbone interact. energy: 0.882 local terms energy: -137.423566 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -37.411 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -483.713367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.591497 (E_RNA) where: Base-Base interactions energy: -351.620 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.454 local terms energy: -137.516890 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 5.878 (S_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: -516.304386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361527 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.004 local terms energy: -131.119420 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -476.308784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249076 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -138.294 Base-Backbone interact. energy: 0.425 local terms energy: -136.968287 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 12.940 (S_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: 11 Temperature: 1.150000 Total energy: -478.300141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.734416 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.910 local terms energy: -138.650598 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -436.972245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.972245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.680867 (E_RNA) where: Base-Base interactions energy: -312.852 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.344 local terms energy: -129.519915 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -436.490062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.490062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.090921 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.298 local terms energy: -119.489892 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 5.601 (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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -410.669358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.669358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.800794 (E_RNA) where: Base-Base interactions energy: -315.889 where: short stacking energy: -122.760 Base-Backbone interact. energy: 0.235 local terms energy: -104.146487 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 9.131 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -431.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.880501 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.404 local terms energy: -108.319667 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -551.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167817 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -149.260 Base-Backbone interact. energy: 0.822 local terms energy: -155.547889 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 1.970 (S_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: -523.463676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.463676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691112 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.495 local terms energy: -143.846890 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -536.368425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.368425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055017 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.021 local terms energy: -141.741458 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -35.907 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -496.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.815737 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.049 local terms energy: -148.742745 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 5.354 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -483.156774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.156774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.871494 (E_RNA) where: Base-Base interactions energy: -349.494 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.391 local terms energy: -136.986809 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 3.715 (S_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: 12 Temperature: 1.150000 Total energy: -479.193984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.991762 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.418 local terms energy: -136.980353 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -455.418412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.418412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.501872 (E_RNA) where: Base-Base interactions energy: -338.580 where: short stacking energy: -128.265 Base-Backbone interact. energy: 2.098 local terms energy: -122.019459 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -485.791843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458121 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -142.021 Base-Backbone interact. energy: -0.067 local terms energy: -128.046898 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.944130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659353 (E_RNA) where: Base-Base interactions energy: -336.953 where: short stacking energy: -127.068 Base-Backbone interact. energy: 0.577 local terms energy: -109.283373 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -390.622484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.622484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410344 (E_RNA) where: Base-Base interactions energy: -291.457 where: short stacking energy: -102.056 Base-Backbone interact. energy: -1.200 local terms energy: -107.753551 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -549.004275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.004275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377916 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.707 local terms energy: -156.011806 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -533.398668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.133542 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.245 local terms energy: -139.058547 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.056 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: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -515.990234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.258424 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.113 local terms energy: -144.562014 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 6.268 (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: 13 Temperature: 1.050000 Total energy: -493.548840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.548840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.506834 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.633 local terms energy: -138.961636 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -493.323399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882283 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -140.641 Base-Backbone interact. energy: 1.313 local terms energy: -133.401716 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -476.465905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.465905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.730175 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -140.423 Base-Backbone interact. energy: 0.278 local terms energy: -131.536921 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -480.849308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.849308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.384481 (E_RNA) where: Base-Base interactions energy: -361.683 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.377 local terms energy: -125.323777 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.999 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -476.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.313658 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.236 local terms energy: -132.893594 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -43.554 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: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -456.654642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.654642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.176246 (E_RNA) where: Base-Base interactions energy: -332.328 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.164 local terms energy: -126.684200 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -387.632247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.632247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.352264 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.120 local terms energy: -92.298260 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -557.129444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.012433 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.205 local terms energy: -149.616674 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -533.242736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378700 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.018 local terms energy: -141.173398 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.203338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.203338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.110083 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -137.517 Base-Backbone interact. energy: -2.482 local terms energy: -142.040321 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -499.050466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.050466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.228900 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.919 local terms energy: -148.126166 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -480.229946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363209 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.099 local terms energy: -140.125678 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 8.133 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -477.752184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.752184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989514 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.045 local terms energy: -131.367770 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -482.505352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.505352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433347 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.399 local terms energy: -135.602005 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -455.043573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.043573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741920 (E_RNA) where: Base-Base interactions energy: -324.624 where: short stacking energy: -122.854 Base-Backbone interact. energy: 0.720 local terms energy: -136.838478 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 5.698 (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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -458.760982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.609047 (E_RNA) where: Base-Base interactions energy: -338.365 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.476 local terms energy: -124.293366 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -330.130585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.130585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.239397 (E_RNA) where: Base-Base interactions energy: -248.304 where: short stacking energy: -101.957 Base-Backbone interact. energy: -1.071 local terms energy: -102.863898 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 22.109 (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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -549.837813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.837813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492565 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.081 local terms energy: -145.673050 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.191 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.730650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524061 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.002 local terms energy: -145.283682 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -503.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559276 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -137.540 Base-Backbone interact. energy: -1.176 local terms energy: -137.892862 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.295 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -513.172074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.476182 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.745 local terms energy: -137.162547 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -493.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.219740 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.303 local terms energy: -138.285597 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -492.769233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.769233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441883 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -140.188 Base-Backbone interact. energy: -1.050 local terms energy: -141.199283 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -461.791228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.791228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.601688 (E_RNA) where: Base-Base interactions energy: -336.741 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.201 local terms energy: -127.658863 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -478.369765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.296590 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.077 local terms energy: -124.291411 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -34.933 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -456.316844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.316844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.802087 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.359 local terms energy: -130.266553 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -318.977591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.214566 (E_RNA) where: Base-Base interactions energy: -236.169 where: short stacking energy: -93.711 Base-Backbone interact. energy: -1.671 local terms energy: -106.374492 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 25.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -560.726298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.726298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577087 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.009 local terms energy: -146.550428 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -38.362 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: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -531.214698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.214698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593046 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.381 local terms energy: -150.070450 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -516.312649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.312649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185083 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.138 local terms energy: -135.761475 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -500.492036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048123 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.002 local terms energy: -146.937400 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 8.556 (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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -493.161148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.161148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249862 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.963 local terms energy: -133.074354 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -500.786349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.786349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.631889 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -140.804 Base-Backbone interact. energy: 0.068 local terms energy: -126.024194 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -488.023866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.023866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770398 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.391 local terms energy: -126.240743 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -33.813 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -454.521993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.521993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.587471 (E_RNA) where: Base-Base interactions energy: -346.708 where: short stacking energy: -124.634 Base-Backbone interact. energy: -0.565 local terms energy: -112.313857 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -26.709 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: 16 Temperature: 1.300000 Total energy: -448.756338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.756338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159400 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.018 local terms energy: -132.868265 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -348.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820776 (E_RNA) where: Base-Base interactions energy: -253.723 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.369 local terms energy: -105.729609 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -559.399869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857649 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.004 local terms energy: -144.857929 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -523.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882055 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.001 local terms energy: -142.505850 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -37.208 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -525.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790091 (E_RNA) where: Base-Base interactions energy: -397.290 where: short stacking energy: -151.142 Base-Backbone interact. energy: 0.210 local terms energy: -135.710470 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -513.765714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976176 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.162 local terms energy: -140.025678 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -503.573307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.573307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.978600 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -142.910 Base-Backbone interact. energy: 0.433 local terms energy: -140.039354 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -505.059451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.059451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463446 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.515 local terms energy: -121.341505 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 6.404 (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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -473.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.460683 (E_RNA) where: Base-Base interactions energy: -341.756 where: short stacking energy: -123.008 Base-Backbone interact. energy: -1.110 local terms energy: -139.594674 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -473.145398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.145398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624682 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.309 local terms energy: -130.072682 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -429.078857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.078857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.519230 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.078 local terms energy: -131.273238 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.722 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -379.123460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.123460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.942815 (E_RNA) where: Base-Base interactions energy: -283.179 where: short stacking energy: -91.900 Base-Backbone interact. energy: 4.651 local terms energy: -107.414693 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -558.709968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338772 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.030 local terms energy: -151.554818 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -534.988066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863362 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.042 local terms energy: -143.706033 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.618057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.618057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.740261 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.346 local terms energy: -136.241424 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -511.431077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.431077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942153 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.191 local terms energy: -131.578396 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -35.402 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -509.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533644 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.413 local terms energy: -135.388064 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -488.186779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.186779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.183652 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -143.748 Base-Backbone interact. energy: -0.261 local terms energy: -122.785708 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -480.673224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.796640 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.004 local terms energy: -133.001572 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 2.123 (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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -477.798147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.798147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.775394 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -132.042 Base-Backbone interact. energy: -0.627 local terms energy: -145.265566 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -38.327 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -407.901370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.901370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.339034 (E_RNA) where: Base-Base interactions energy: -302.292 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.190 local terms energy: -110.856909 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -434.137022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.137022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.397437 (E_RNA) where: Base-Base interactions energy: -309.771 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.038 local terms energy: -130.588350 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 6.260 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -558.949702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224291 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.020 local terms energy: -151.823936 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -41.777 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -533.365606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901302 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -155.212 Base-Backbone interact. energy: 0.498 local terms energy: -151.644697 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 6.536 (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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -508.289481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.945414 (E_RNA) where: Base-Base interactions energy: -379.001 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.170 local terms energy: -134.774962 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -510.373684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.637716 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.359 local terms energy: -141.333333 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 7.264 (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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -500.006440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.142092 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.421 local terms energy: -136.034218 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -562.583237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755042 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.002 local terms energy: -122.640344 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -45.619 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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -464.449591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.449591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.269602 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -130.785 Base-Backbone interact. energy: 1.319 local terms energy: -131.073614 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 7.820 (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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -408.537313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.537313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.549358 (E_RNA) where: Base-Base interactions energy: -286.624 where: short stacking energy: -122.191 Base-Backbone interact. energy: -0.191 local terms energy: -135.734047 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -30.344 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -446.050312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.050312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.648694 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -134.665 Base-Backbone interact. energy: 2.960 local terms energy: -123.079985 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -439.855828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.855828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.848153 (E_RNA) where: Base-Base interactions energy: -317.249 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.003 local terms energy: -126.595669 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -571.509952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839404 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -154.274 Base-Backbone interact. energy: 0.931 local terms energy: -155.259679 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -538.012725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.261068 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.221 local terms energy: -153.137456 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -529.391319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.391319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.981855 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -141.462 Base-Backbone interact. energy: 0.998 local terms energy: -143.281905 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -507.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169393 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -139.401 Base-Backbone interact. energy: 0.698 local terms energy: -142.525581 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -568.153853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739863 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.005 local terms energy: -144.945187 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -49.105 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -497.844181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.844181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155184 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -139.238 Base-Backbone interact. energy: 6.791 local terms energy: -131.750489 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -37.521 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -421.619471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.619471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.349929 (E_RNA) where: Base-Base interactions energy: -311.672 where: short stacking energy: -108.593 Base-Backbone interact. energy: 0.118 local terms energy: -117.796271 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -462.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.704393 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -120.214 Base-Backbone interact. energy: -1.173 local terms energy: -136.777975 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -455.812786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.735304 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.776 local terms energy: -125.155798 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 11.923 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -429.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.408861 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -124.283 Base-Backbone interact. energy: 6.279 local terms energy: -103.922708 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -569.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375490 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -154.464 Base-Backbone interact. energy: 0.081 local terms energy: -150.733338 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -39.656 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -544.672112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005145 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.328 local terms energy: -146.794506 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -526.573422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.573422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.163679 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.045 local terms energy: -156.094796 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -577.222783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718078 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.474 local terms energy: -151.484284 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.918 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -505.380609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.667543 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -142.435 Base-Backbone interact. energy: 0.006 local terms energy: -130.412031 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 3.287 (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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.882836 (E_RNA) where: Base-Base interactions energy: -379.724 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.358 local terms energy: -127.801078 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -429.530119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.530119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.942726 (E_RNA) where: Base-Base interactions energy: -310.568 where: short stacking energy: -118.730 Base-Backbone interact. energy: 1.411 local terms energy: -128.786214 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.280876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308340 (E_RNA) where: Base-Base interactions energy: -341.661 where: short stacking energy: -137.065 Base-Backbone interact. energy: 0.630 local terms energy: -126.323446 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -466.570856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.570856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.898386 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.722 local terms energy: -141.795415 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -419.578480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.578480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.649398 (E_RNA) where: Base-Base interactions energy: -303.675 where: short stacking energy: -118.152 Base-Backbone interact. energy: 5.789 local terms energy: -128.763131 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -570.492848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880957 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.034 local terms energy: -153.742743 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -544.583895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.167988 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.643 local terms energy: -145.851536 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -584.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018285 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.623 local terms energy: -148.728906 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -519.584914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.596058 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.040 local terms energy: -143.111991 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -516.045859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316480 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -147.966 Base-Backbone interact. energy: 2.212 local terms energy: -139.326389 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 5.271 (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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -495.073313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.073313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.210026 (E_RNA) where: Base-Base interactions energy: -371.504 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.179 local terms energy: -128.527111 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -479.996275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.398576 (E_RNA) where: Base-Base interactions energy: -349.130 where: short stacking energy: -137.329 Base-Backbone interact. energy: 1.562 local terms energy: -141.966729 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -425.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933594 (E_RNA) where: Base-Base interactions energy: -324.667 where: short stacking energy: -127.580 Base-Backbone interact. energy: 2.081 local terms energy: -109.346912 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 6.631 (S_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: 22 Temperature: 1.300000 Total energy: -468.602255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.602255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954730 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.320 local terms energy: -114.073585 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -425.726323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.726323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.491139 (E_RNA) where: Base-Base interactions energy: -318.971 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.054 local terms energy: -111.466287 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.373961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876798 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.086 local terms energy: -150.460529 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -603.593701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678710 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.000 local terms energy: -164.646781 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -529.345312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.783944 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.278 local terms energy: -140.838952 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -522.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.617221 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.055 local terms energy: -146.964218 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -517.154227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.537412 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.670 local terms energy: -130.810404 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.485 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: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.170991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.170991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540803 (E_RNA) where: Base-Base interactions energy: -359.614 where: short stacking energy: -147.138 Base-Backbone interact. energy: -1.023 local terms energy: -149.374189 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -471.429174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.429174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.226915 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.460 local terms energy: -123.789273 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -477.053259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.053259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.730406 (E_RNA) where: Base-Base interactions energy: -348.663 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.398 local terms energy: -131.669492 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 3.677 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -414.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.897270 (E_RNA) where: Base-Base interactions energy: -294.006 where: short stacking energy: -107.031 Base-Backbone interact. energy: -1.056 local terms energy: -126.835844 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -433.223375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.223375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.128349 (E_RNA) where: Base-Base interactions energy: -319.809 where: short stacking energy: -119.927 Base-Backbone interact. energy: 2.209 local terms energy: -121.529073 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -603.285293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337733 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.001 local terms energy: -165.426677 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.927 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -570.351413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473424 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.133 local terms energy: -158.241515 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -524.792791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.895964 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.166 local terms energy: -140.308768 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 4.103 (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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -522.557818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.557818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745785 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.121 local terms energy: -135.637237 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -493.141412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.141412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.904498 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -139.697 Base-Backbone interact. energy: 0.044 local terms energy: -144.328486 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 8.763 (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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -523.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148315 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -131.047 Base-Backbone interact. energy: -1.525 local terms energy: -139.337624 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -470.946784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.946784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.888335 (E_RNA) where: Base-Base interactions energy: -344.295 where: short stacking energy: -136.546 Base-Backbone interact. energy: 1.021 local terms energy: -134.614247 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 6.942 (S_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: 24 Temperature: 1.250000 Total energy: -473.283658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.283658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232264 (E_RNA) where: Base-Base interactions energy: -349.597 where: short stacking energy: -131.848 Base-Backbone interact. energy: -1.255 local terms energy: -127.380608 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -444.389088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.389088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.200955 (E_RNA) where: Base-Base interactions energy: -333.891 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.057 local terms energy: -114.252552 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -403.699660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.699660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.354452 (E_RNA) where: Base-Base interactions energy: -294.363 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.031 local terms energy: -118.960773 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -607.283271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522401 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.710604 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.124 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -549.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.014810 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.001 local terms energy: -142.482470 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -519.975785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.975785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.563402 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -139.089 Base-Backbone interact. energy: 1.926 local terms energy: -144.531253 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -507.771980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.771980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642778 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.171 local terms energy: -137.145709 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 8.871 (S_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: 25 Temperature: 1.100000 Total energy: -518.559067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.559067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578827 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.149 local terms energy: -135.234153 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -511.791821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.791821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158950 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.599 local terms energy: -132.923774 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -32.163 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -450.488460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.488460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.379526 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.814 local terms energy: -125.987288 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -445.690944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.690944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371298 (E_RNA) where: Base-Base interactions energy: -328.703 where: short stacking energy: -132.895 Base-Backbone interact. energy: 0.292 local terms energy: -121.960526 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -455.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.403235 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -128.838 Base-Backbone interact. energy: 6.881 local terms energy: -122.669275 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -397.390497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.390497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612087 (E_RNA) where: Base-Base interactions energy: -290.319 where: short stacking energy: -106.390 Base-Backbone interact. energy: 0.692 local terms energy: -117.984328 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -560.015094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179105 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.007 local terms energy: -149.709214 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -609.621843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931648 (E_RNA) where: Base-Base interactions energy: -452.829 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.369909 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -525.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953715 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.015 local terms energy: -140.995695 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -505.697007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.700242 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -145.818 Base-Backbone interact. energy: -1.473 local terms energy: -139.021165 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -518.900322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591023 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -137.830 Base-Backbone interact. energy: 2.973 local terms energy: -131.834975 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.590 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.103356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.103356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255782 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -147.942 Base-Backbone interact. energy: 0.484 local terms energy: -140.597278 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -452.745757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.745757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.852275 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -131.666 Base-Backbone interact. energy: 6.047 local terms energy: -118.880710 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -458.049612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.049612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111978 (E_RNA) where: Base-Base interactions energy: -339.185 where: short stacking energy: -132.541 Base-Backbone interact. energy: 2.322 local terms energy: -128.249294 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -441.488996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.488996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.303232 (E_RNA) where: Base-Base interactions energy: -335.748 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.476 local terms energy: -108.079832 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -400.604258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.604258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.765006 (E_RNA) where: Base-Base interactions energy: -305.581 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.346 local terms energy: -102.837376 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -560.555773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871789 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.249 local terms energy: -143.169591 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -608.343727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.343727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457253 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.553433 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -530.275916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.275916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.743564 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -141.887 Base-Backbone interact. energy: 1.539 local terms energy: -136.104715 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -526.102582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.191366 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.767 local terms energy: -135.818399 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -37.106 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.976700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.976700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.146980 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.196 local terms energy: -135.274553 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -515.036046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.036046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837577 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.113 local terms energy: -139.150390 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -468.120586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380977 (E_RNA) where: Base-Base interactions energy: -354.801 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.112 local terms energy: -119.467709 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -443.660570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.660570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.389355 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.165 local terms energy: -113.449103 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -429.922180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.922180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.610157 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.653 local terms energy: -120.996837 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -399.629407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.629407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.055650 (E_RNA) where: Base-Base interactions energy: -291.236 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.371 local terms energy: -117.448462 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.778757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849237 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.131 local terms energy: -164.526588 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -547.011457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611115 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.004 local terms energy: -144.806127 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -535.510326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187993 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -145.249 Base-Backbone interact. energy: 1.497 local terms energy: -149.400620 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -527.849574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.898964 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.025 local terms energy: -148.065666 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -518.124378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.124378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225212 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.439 local terms energy: -125.444629 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 2.101 (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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -493.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988534 (E_RNA) where: Base-Base interactions energy: -357.015 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.158 local terms energy: -142.639003 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -446.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.503987 (E_RNA) where: Base-Base interactions energy: -338.654 where: short stacking energy: -126.762 Base-Backbone interact. energy: 6.826 local terms energy: -120.675817 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -445.644411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.644411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367580 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -128.192 Base-Backbone interact. energy: 0.651 local terms energy: -116.405306 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 4.723 (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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -428.257580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.257580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.973840 (E_RNA) where: Base-Base interactions energy: -311.872 where: short stacking energy: -116.719 Base-Backbone interact. energy: -0.867 local terms energy: -121.235019 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -387.278947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.278947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.429015 (E_RNA) where: Base-Base interactions energy: -289.851 where: short stacking energy: -115.992 Base-Backbone interact. energy: -1.182 local terms energy: -109.395644 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 13.150 (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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -607.170512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.170512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314307 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.353 local terms energy: -167.425554 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -542.086959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048891 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -149.963 Base-Backbone interact. energy: -1.263 local terms energy: -146.543628 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -544.314371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.314371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731718 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.011 local terms energy: -143.621725 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -526.316761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.316761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522699 (E_RNA) where: Base-Base interactions energy: -402.379 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.735 local terms energy: -125.619419 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -502.664377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083206 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.049 local terms energy: -136.945305 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -483.433320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.433320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.586405 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.618 local terms energy: -141.847458 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 9.153 (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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -463.374260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.216280 (E_RNA) where: Base-Base interactions energy: -338.013 where: short stacking energy: -126.880 Base-Backbone interact. energy: 0.964 local terms energy: -135.167313 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 8.842 (S_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: 29 Temperature: 1.250000 Total energy: -450.607638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.607638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414907 (E_RNA) where: Base-Base interactions energy: -337.180 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.793 local terms energy: -118.442351 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -440.605048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.947263 (E_RNA) where: Base-Base interactions energy: -333.135 where: short stacking energy: -116.588 Base-Backbone interact. energy: -1.063 local terms energy: -110.748807 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -390.790843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.790843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.642180 (E_RNA) where: Base-Base interactions energy: -294.352 where: short stacking energy: -98.560 Base-Backbone interact. energy: 1.658 local terms energy: -103.948665 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -614.561547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.561547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.785599 (E_RNA) where: Base-Base interactions energy: -450.763 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.000 local terms energy: -164.022511 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -543.723179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.836201 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.363 local terms energy: -153.924372 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -38.638 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -538.882595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.882595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162137 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.234 local terms energy: -137.859027 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -539.727998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089163 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.752 local terms energy: -144.259403 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.458825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.458825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937068 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -146.389 Base-Backbone interact. energy: -0.001 local terms energy: -135.767288 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -491.626137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541306 (E_RNA) where: Base-Base interactions energy: -357.347 where: short stacking energy: -134.765 Base-Backbone interact. energy: 0.051 local terms energy: -139.244336 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -462.715670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.715670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.188402 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.675 local terms energy: -130.205610 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -455.993243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.993243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.349802 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -125.045 Base-Backbone interact. energy: 1.053 local terms energy: -112.198657 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -439.742214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.742214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.899848 (E_RNA) where: Base-Base interactions energy: -324.563 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.649 local terms energy: -122.687616 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -382.279720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579615 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -106.984 Base-Backbone interact. energy: 1.315 local terms energy: -96.351601 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -610.959946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099680 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.538030 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.475 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: 31 Temperature: 0.950000 Total energy: -559.732681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489079 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.227 local terms energy: -141.970952 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 3.756 (S_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: 31 Temperature: 1.000000 Total energy: -532.914526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.914526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.946453 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.362 local terms energy: -143.507345 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -35.178 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -539.191166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815063 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.081 local terms energy: -134.636909 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -40.283 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.502978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.502978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489689 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -148.009 Base-Backbone interact. energy: 3.233 local terms energy: -135.790769 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.866 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -474.568470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.568470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.021499 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.200 local terms energy: -129.714027 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.058881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727394 (E_RNA) where: Base-Base interactions energy: -371.509 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.259 local terms energy: -131.959307 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -449.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833422 (E_RNA) where: Base-Base interactions energy: -332.571 where: short stacking energy: -121.154 Base-Backbone interact. energy: -0.517 local terms energy: -121.745580 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 5.060 (S_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: 31 Temperature: 1.300000 Total energy: -431.636247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880528 (E_RNA) where: Base-Base interactions energy: -318.130 where: short stacking energy: -121.485 Base-Backbone interact. energy: 1.024 local terms energy: -119.775061 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -31.112 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -389.380582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291377 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -113.273 Base-Backbone interact. energy: -1.226 local terms energy: -109.908216 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -23.425 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: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -614.428392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428392 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -167.449017 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.323 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: 32 Temperature: 0.950000 Total energy: -573.090179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.090179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341725 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.056 local terms energy: -154.595192 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 3.252 (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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -542.035394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310522 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.095 local terms energy: -141.646718 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.888 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -528.427715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.427715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880579 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -153.714 Base-Backbone interact. energy: 3.747 local terms energy: -130.001653 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -38.963 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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -484.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.331710 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -137.068 Base-Backbone interact. energy: -1.654 local terms energy: -132.294904 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 9.217 (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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -507.933493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808892 (E_RNA) where: Base-Base interactions energy: -373.434 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.778 local terms energy: -137.596623 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 3.875 (S_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: 32 Temperature: 1.200000 Total energy: -504.108452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.108452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755904 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -146.305 Base-Backbone interact. energy: 1.458 local terms energy: -138.636943 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -454.404152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.711949 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.223 local terms energy: -128.947587 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.817591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.809508 (E_RNA) where: Base-Base interactions energy: -317.870 where: short stacking energy: -123.591 Base-Backbone interact. energy: 6.361 local terms energy: -132.300267 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -373.570497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.570497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047433 (E_RNA) where: Base-Base interactions energy: -290.201 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.627 local terms energy: -92.220059 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.404034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.404034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.693704 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.000 local terms energy: -170.552497 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -535.882480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948746 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.912 local terms energy: -143.890986 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -37.189 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -554.165126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072898 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.358 local terms energy: -143.368938 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 2.908 (S_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: 33 Temperature: 1.050000 Total energy: -532.068948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017901 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.916 local terms energy: -145.299547 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -493.325397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.325397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846120 (E_RNA) where: Base-Base interactions energy: -358.185 where: short stacking energy: -137.456 Base-Backbone interact. energy: -1.157 local terms energy: -140.503918 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -500.712936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905394 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -138.245 Base-Backbone interact. energy: 1.010 local terms energy: -129.438100 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -504.590933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.185335 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.226 local terms energy: -134.880821 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 5.594 (S_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: 33 Temperature: 1.250000 Total energy: -436.983415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.983415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.272484 (E_RNA) where: Base-Base interactions energy: -321.631 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.690 local terms energy: -119.951714 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -418.629736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907258 (E_RNA) where: Base-Base interactions energy: -309.248 where: short stacking energy: -119.590 Base-Backbone interact. energy: 1.352 local terms energy: -118.011136 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 7.278 (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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -396.388860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.388860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.953486 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -125.648 Base-Backbone interact. energy: 3.501 local terms energy: -111.008114 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -603.207727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329962 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.014 local terms energy: -164.355850 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.741 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -532.941432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137426 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.025 local terms energy: -140.216286 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.095 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -551.453734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276334 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.102 local terms energy: -156.129125 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -553.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.613978 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.390 local terms energy: -142.275083 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -43.899 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -518.330983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.330983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.468684 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.026 local terms energy: -133.627693 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -489.379850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.379850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.667627 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.681 local terms energy: -140.312902 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -513.033987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.033987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377521 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.085 local terms energy: -131.123938 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -466.609044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.145253 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -135.065 Base-Backbone interact. energy: 0.089 local terms energy: -117.939424 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -432.392826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.392826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.082862 (E_RNA) where: Base-Base interactions energy: -317.416 where: short stacking energy: -115.361 Base-Backbone interact. energy: 0.640 local terms energy: -119.306342 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -390.968411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.968411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.216413 (E_RNA) where: Base-Base interactions energy: -285.650 where: short stacking energy: -105.924 Base-Backbone interact. energy: 2.807 local terms energy: -120.373356 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -613.434042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.434042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886847 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.000 local terms energy: -166.419269 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -549.583611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909269 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -151.789 Base-Backbone interact. energy: 1.972 local terms energy: -152.696999 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -38.156 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -534.062811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.062811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.318104 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.108 local terms energy: -134.588891 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -40.636 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -523.152484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384580 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.904 local terms energy: -141.657480 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -543.042987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500417 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.246 local terms energy: -143.416581 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 4.457 (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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -477.550676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.550676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.966430 (E_RNA) where: Base-Base interactions energy: -345.247 where: short stacking energy: -123.302 Base-Backbone interact. energy: -1.204 local terms energy: -137.514832 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -38.547 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: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -502.238737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.038009 (E_RNA) where: Base-Base interactions energy: -367.240 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.822 local terms energy: -136.976444 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -451.622430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.622430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996619 (E_RNA) where: Base-Base interactions energy: -336.160 where: short stacking energy: -123.586 Base-Backbone interact. energy: 2.685 local terms energy: -126.521958 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -418.810417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.810417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.340942 (E_RNA) where: Base-Base interactions energy: -305.685 where: short stacking energy: -119.391 Base-Backbone interact. energy: 2.102 local terms energy: -122.758255 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -394.607680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.607680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.940678 (E_RNA) where: Base-Base interactions energy: -290.485 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.883 local terms energy: -113.572823 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -561.161181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448923 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.590 local terms energy: -152.005657 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -602.146433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621396 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.041 local terms energy: -153.155238 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.804 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -533.230520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653123 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.038 local terms energy: -138.547113 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -519.726917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.726917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017581 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -147.101 Base-Backbone interact. energy: 0.395 local terms energy: -135.691507 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -489.868014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.868014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144551 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -139.554 Base-Backbone interact. energy: 1.615 local terms energy: -128.910853 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -537.300487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.300487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707871 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -151.200 Base-Backbone interact. energy: 0.520 local terms energy: -140.480909 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -514.197542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.942420 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.284 local terms energy: -133.868730 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -479.075256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.075256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.191804 (E_RNA) where: Base-Base interactions energy: -355.270 where: short stacking energy: -131.458 Base-Backbone interact. energy: 1.469 local terms energy: -127.391510 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 2.117 (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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -426.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.281179 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -122.959 Base-Backbone interact. energy: 4.040 local terms energy: -109.679546 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -411.667419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.667419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.458680 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -119.945 Base-Backbone interact. energy: -1.437 local terms energy: -108.067744 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -552.747537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099815 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -151.052 Base-Backbone interact. energy: 1.815 local terms energy: -146.595805 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -605.008228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472986 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.001 local terms energy: -168.022306 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -534.739665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.739665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763471 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.021 local terms energy: -149.003834 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -521.792060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438996 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -152.601 Base-Backbone interact. energy: -1.960 local terms energy: -146.976472 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 4.647 (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: 37 Temperature: 1.100000 Total energy: -509.286731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238799 (E_RNA) where: Base-Base interactions energy: -375.173 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.412 local terms energy: -135.653119 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.952 (S_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: 37 Temperature: 1.150000 Total energy: -531.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492031 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.097 local terms energy: -144.280613 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -502.860138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366539 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.001 local terms energy: -127.865986 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -454.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.214893 (E_RNA) where: Base-Base interactions energy: -331.655 where: short stacking energy: -121.163 Base-Backbone interact. energy: 2.370 local terms energy: -128.930009 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -453.603477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.603477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.508257 (E_RNA) where: Base-Base interactions energy: -332.792 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.007 local terms energy: -126.709350 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 5.905 (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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -389.590218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108239 (E_RNA) where: Base-Base interactions energy: -281.987 where: short stacking energy: -102.885 Base-Backbone interact. energy: 1.947 local terms energy: -119.068600 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -613.711951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900482 (E_RNA) where: Base-Base interactions energy: -446.477 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.001 local terms energy: -167.422210 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -557.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767749 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.290 local terms energy: -154.551531 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -529.607702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503197 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.476 local terms energy: -137.745986 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.895 (S_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: 38 Temperature: 1.050000 Total energy: -532.466986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.466986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.882051 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.056 local terms energy: -140.098792 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -545.228246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.278003 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.647 local terms energy: -149.892608 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 3.050 (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: 38 Temperature: 1.150000 Total energy: -505.345406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.345406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169045 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.835 local terms energy: -131.263174 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -529.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.913042 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.180 local terms energy: -145.805050 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.064 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -426.604198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.604198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.645266 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -123.454 Base-Backbone interact. energy: 3.838 local terms energy: -120.585093 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 7.041 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -446.999682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.999682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695140 (E_RNA) where: Base-Base interactions energy: -348.329 where: short stacking energy: -116.790 Base-Backbone interact. energy: 0.677 local terms energy: -101.043764 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -385.478816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.546110 (E_RNA) where: Base-Base interactions energy: -280.149 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.141 local terms energy: -113.256378 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -610.679501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847036 (E_RNA) where: Base-Base interactions energy: -450.791 where: short stacking energy: -176.672 Base-Backbone interact. energy: -0.000 local terms energy: -160.055443 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -550.769939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.769939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435482 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.369 local terms energy: -141.317449 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -42.920 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -528.607288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082340 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -149.882 Base-Backbone interact. energy: 0.253 local terms energy: -138.976333 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -528.195752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.748473 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.052 local terms energy: -131.425177 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -526.432518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.432518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223119 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -154.706 Base-Backbone interact. energy: 0.620 local terms energy: -139.470925 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -532.937621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.937621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229993 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -140.885 Base-Backbone interact. energy: 1.027 local terms energy: -141.441426 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -497.949405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.949405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097974 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -128.906 Base-Backbone interact. energy: -1.340 local terms energy: -142.816857 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -465.921437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754987 (E_RNA) where: Base-Base interactions energy: -339.007 where: short stacking energy: -123.833 Base-Backbone interact. energy: -1.211 local terms energy: -129.536343 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -439.578913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.578913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.009373 (E_RNA) where: Base-Base interactions energy: -318.497 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.084 local terms energy: -125.428138 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -409.463131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.779541 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -100.501 Base-Backbone interact. energy: 3.965 local terms energy: -129.931149 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -619.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.817325 (E_RNA) where: Base-Base interactions energy: -456.904 where: short stacking energy: -181.283 Base-Backbone interact. energy: -0.041 local terms energy: -162.871811 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.773 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -560.382462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521852 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -155.154 Base-Backbone interact. energy: 1.380 local terms energy: -144.908651 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -533.778961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411842 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.852 local terms energy: -137.993367 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -531.744879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017663 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.193 local terms energy: -139.159126 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -536.695935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838981 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.733 local terms energy: -133.191129 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -530.157824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438847 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -160.101 Base-Backbone interact. energy: 0.944 local terms energy: -128.459061 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 4.281 (S_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: 40 Temperature: 1.200000 Total energy: -501.928117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.650742 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -137.453 Base-Backbone interact. energy: -1.163 local terms energy: -138.412736 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 3.723 (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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -448.071609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.071609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.892443 (E_RNA) where: Base-Base interactions energy: -338.078 where: short stacking energy: -123.681 Base-Backbone interact. energy: 2.538 local terms energy: -115.352158 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -380.516166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.516166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.281896 (E_RNA) where: Base-Base interactions energy: -292.599 where: short stacking energy: -101.281 Base-Backbone interact. energy: 1.025 local terms energy: -98.707608 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 9.766 (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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.087850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.087850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.297690 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.009 local terms energy: -112.493218 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -619.168973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.344785 (E_RNA) where: Base-Base interactions energy: -447.871 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.000 local terms energy: -171.473802 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -52.150 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -565.681728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238927 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.802 local terms energy: -143.423376 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -39.905 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -534.539807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.539807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916107 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -155.211 Base-Backbone interact. energy: 0.041 local terms energy: -143.122235 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -553.669827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443970 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.385 local terms energy: -143.819477 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -523.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865566 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -151.360 Base-Backbone interact. energy: 0.476 local terms energy: -128.128804 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -523.697935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.140501 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -151.836 Base-Backbone interact. energy: 3.306 local terms energy: -136.628643 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -519.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873660 (E_RNA) where: Base-Base interactions energy: -384.516 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.345 local terms energy: -138.012333 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -439.244234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.244234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.910485 (E_RNA) where: Base-Base interactions energy: -319.431 where: short stacking energy: -126.176 Base-Backbone interact. energy: 1.854 local terms energy: -125.333366 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 3.666 (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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -414.978910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.978910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.290382 (E_RNA) where: Base-Base interactions energy: -319.298 where: short stacking energy: -118.320 Base-Backbone interact. energy: 1.456 local terms energy: -106.448367 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 9.311 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -417.584919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.584919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.796544 (E_RNA) where: Base-Base interactions energy: -309.915 where: short stacking energy: -105.780 Base-Backbone interact. energy: 1.186 local terms energy: -113.067718 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.009891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275921 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.000 local terms energy: -164.193262 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.623 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -560.376821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865973 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.612 local terms energy: -144.554905 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -36.732 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -554.802614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.802614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167390 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.384 local terms energy: -135.218979 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -528.370241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.370241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.218215 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.016 local terms energy: -146.556031 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -526.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438577 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -151.824 Base-Backbone interact. energy: 3.161 local terms energy: -141.834079 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -508.940965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.940965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.954002 (E_RNA) where: Base-Base interactions energy: -378.108 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.044 local terms energy: -132.884944 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -526.836426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.341544 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.526 local terms energy: -137.067642 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -445.755949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.755949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.154617 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.200 local terms energy: -115.335720 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -419.461448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.461448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066628 (E_RNA) where: Base-Base interactions energy: -319.820 where: short stacking energy: -114.047 Base-Backbone interact. energy: 0.239 local terms energy: -103.485877 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -427.751347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.751347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.474121 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.697 local terms energy: -119.824290 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -608.509136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867523 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.000 local terms energy: -164.300385 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -578.478280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.478280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630211 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.751 local terms energy: -149.800141 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -559.760508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.623644 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -157.270 Base-Backbone interact. energy: 3.813 local terms energy: -147.420907 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -39.875 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: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -536.880910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.880910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.856464 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.264 local terms energy: -146.239663 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -520.859093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120287 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.179 local terms energy: -141.974632 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -534.328718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.328718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.064099 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.177 local terms energy: -141.536009 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -43.195 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -485.199394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.199394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.523005 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.028 local terms energy: -108.230825 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -433.913944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.913944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.026069 (E_RNA) where: Base-Base interactions energy: -322.452 where: short stacking energy: -117.525 Base-Backbone interact. energy: 2.914 local terms energy: -118.487732 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -460.874342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.943120 (E_RNA) where: Base-Base interactions energy: -342.719 where: short stacking energy: -120.199 Base-Backbone interact. energy: 0.060 local terms energy: -120.283937 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -375.565307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.565307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.569682 (E_RNA) where: Base-Base interactions energy: -270.847 where: short stacking energy: -98.914 Base-Backbone interact. energy: 0.283 local terms energy: -112.005337 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -606.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.315672 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.245 local terms energy: -167.614297 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -574.449631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.449631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576109 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.276 local terms energy: -152.508460 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -557.846126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908442 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.108 local terms energy: -152.587709 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -526.602852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.602852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.557662 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -143.101 Base-Backbone interact. energy: 1.511 local terms energy: -148.494152 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -547.365146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869910 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.952 local terms energy: -147.230324 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -510.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.183722 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.153 local terms energy: -138.392921 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -485.719661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025523 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.170 local terms energy: -132.177201 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -410.846945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.846945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.158090 (E_RNA) where: Base-Base interactions energy: -309.301 where: short stacking energy: -113.097 Base-Backbone interact. energy: 0.215 local terms energy: -108.071215 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -421.019313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.019313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.091146 (E_RNA) where: Base-Base interactions energy: -319.729 where: short stacking energy: -119.783 Base-Backbone interact. energy: 7.083 local terms energy: -111.444910 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -378.984798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987978 (E_RNA) where: Base-Base interactions energy: -273.573 where: short stacking energy: -95.485 Base-Backbone interact. energy: 0.067 local terms energy: -113.482190 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -603.464914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652566 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.005 local terms energy: -160.059248 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.306 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -575.505739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.122583 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.765 local terms energy: -152.500795 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -550.994789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118459 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.513 local terms energy: -142.962493 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.971 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -555.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573852 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.231 local terms energy: -148.928942 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -44.091 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -537.230966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563517 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -150.922 Base-Backbone interact. energy: 1.920 local terms energy: -131.856444 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -500.366002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.691019 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.259 local terms energy: -133.699055 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 4.325 (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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -518.180533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.180533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.891185 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.293 local terms energy: -132.551059 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -449.177774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.985286 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -122.829 Base-Backbone interact. energy: 0.061 local terms energy: -123.749004 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -382.098129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104740 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -96.233 Base-Backbone interact. energy: 0.560 local terms energy: -115.273289 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -382.230373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.230373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.430898 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -107.784 Base-Backbone interact. energy: 0.732 local terms energy: -118.154887 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 14.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -606.599365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.708346 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.000 local terms energy: -162.567345 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -573.424364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751480 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.221 local terms energy: -158.483863 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.840 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: 46 Temperature: 1.000000 Total energy: -574.162994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384467 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.275 local terms energy: -154.356033 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -45.813 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -545.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291265 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -150.602 Base-Backbone interact. energy: 0.375 local terms energy: -140.850283 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -37.789 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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -562.854964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.019831 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.855 local terms energy: -150.749462 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -46.165 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -503.140282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.140282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113269 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.777 local terms energy: -134.396042 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -509.132340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.132340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.943325 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -139.361 Base-Backbone interact. energy: 0.524 local terms energy: -131.419228 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -444.829697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.829697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.841717 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.486 local terms energy: -128.034528 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 8.012 (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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -421.325900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.325900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450847 (E_RNA) where: Base-Base interactions energy: -314.031 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.485 local terms energy: -113.935335 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -385.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.251371 (E_RNA) where: Base-Base interactions energy: -281.855 where: short stacking energy: -101.524 Base-Backbone interact. energy: 5.037 local terms energy: -121.433461 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 12.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -611.296067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416481 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.000 local terms energy: -169.290972 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.453 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -582.274862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440992 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.889 local terms energy: -154.985362 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -559.907871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242561 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.069 local terms energy: -151.513514 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -45.105 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -546.870657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061503 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -150.329 Base-Backbone interact. energy: 0.248 local terms energy: -144.675481 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -552.722948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277180 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.368 local terms energy: -148.161982 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -514.388628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.388628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.830738 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.311 local terms energy: -134.674711 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -481.738098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.738098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.676160 (E_RNA) where: Base-Base interactions energy: -354.961 where: short stacking energy: -142.247 Base-Backbone interact. energy: 0.895 local terms energy: -131.610222 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 3.938 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -428.491868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.491868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.078615 (E_RNA) where: Base-Base interactions energy: -318.493 where: short stacking energy: -121.145 Base-Backbone interact. energy: 3.003 local terms energy: -119.588819 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 6.587 (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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -402.577830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.333466 (E_RNA) where: Base-Base interactions energy: -288.508 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.264 local terms energy: -120.598114 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -427.866311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.866311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.365285 (E_RNA) where: Base-Base interactions energy: -309.902 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.688 local terms energy: -120.774980 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -586.792809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989328 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -160.741 Base-Backbone interact. energy: -1.001 local terms energy: -160.444749 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -45.418 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -599.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293454 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.042 local terms energy: -158.426753 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.232 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -573.789689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.176221 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -165.727 Base-Backbone interact. energy: -1.293 local terms energy: -142.716081 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -538.230850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834126 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.704 local terms energy: -146.109918 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -556.615648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993392 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.538 local terms energy: -144.117211 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -42.806 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -532.272561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.065623 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -150.614 Base-Backbone interact. energy: 1.357 local terms energy: -138.490593 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -482.824484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239326 (E_RNA) where: Base-Base interactions energy: -354.054 where: short stacking energy: -128.272 Base-Backbone interact. energy: 0.935 local terms energy: -131.120656 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.216 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -420.649724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.649724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.521982 (E_RNA) where: Base-Base interactions energy: -324.660 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.504 local terms energy: -113.358244 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 17.872 (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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -452.396439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.396439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.332121 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.449 local terms energy: -126.335108 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -405.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.547397 (E_RNA) where: Base-Base interactions energy: -305.918 where: short stacking energy: -115.288 Base-Backbone interact. energy: 0.041 local terms energy: -106.546672 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -591.075031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146216 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.730 local terms energy: -152.381458 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.889 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.927562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117380 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.041 local terms energy: -161.618176 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -576.833782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964953 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.697 local terms energy: -152.431496 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -43.164 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.967258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263327 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.271 local terms energy: -150.847562 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.143 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.283094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799613 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -147.224 Base-Backbone interact. energy: 0.448 local terms energy: -147.497329 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -543.704041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.704041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278550 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -148.122 Base-Backbone interact. energy: -1.705 local terms energy: -137.492351 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -475.357682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.357682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.642887 (E_RNA) where: Base-Base interactions energy: -348.339 where: short stacking energy: -139.954 Base-Backbone interact. energy: 0.645 local terms energy: -132.948492 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -509.471930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.471930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.136365 (E_RNA) where: Base-Base interactions energy: -366.287 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.948 local terms energy: -143.901710 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -406.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.682480 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -107.529 Base-Backbone interact. energy: 1.493 local terms energy: -104.148637 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -370.025564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.583418 (E_RNA) where: Base-Base interactions energy: -279.229 where: short stacking energy: -102.148 Base-Backbone interact. energy: 7.449 local terms energy: -107.939424 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -614.686457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.686457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789248 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.122 local terms energy: -163.039372 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -576.203394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642730 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.920 local terms energy: -148.772103 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -575.615612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866458 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.043 local terms energy: -150.033609 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -566.334216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722260 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.457 local terms energy: -156.894329 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -46.476 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -560.286522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.286522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414205 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -153.797 Base-Backbone interact. energy: 1.194 local terms energy: -150.817699 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -526.447178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.447178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172192 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -142.870 Base-Backbone interact. energy: -2.472 local terms energy: -139.109721 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -511.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.773954 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -139.431 Base-Backbone interact. energy: -1.454 local terms energy: -135.579360 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -36.334 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -482.985955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.985955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.746415 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -138.969 Base-Backbone interact. energy: 3.007 local terms energy: -126.352795 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 5.760 (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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.495182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.495182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.414580 (E_RNA) where: Base-Base interactions energy: -319.749 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.011 local terms energy: -111.654218 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 8.919 (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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -384.827497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.827497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.067723 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -103.855 Base-Backbone interact. energy: 0.306 local terms energy: -103.134177 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -617.137966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.137966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.301841 (E_RNA) where: Base-Base interactions energy: -450.186 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.002 local terms energy: -167.114056 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -588.721163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092891 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.026 local terms energy: -152.471432 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -46.913 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: 51 Temperature: 1.000000 Total energy: -578.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232346 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -157.013 Base-Backbone interact. energy: -1.136 local terms energy: -151.903714 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -42.475 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -545.169738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.169738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435817 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -145.047 Base-Backbone interact. energy: 2.082 local terms energy: -152.158898 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -40.569 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -549.357005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.357005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404667 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.298 local terms energy: -148.009709 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.446 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.387496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.294988 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.595 local terms energy: -143.592507 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.907 (S_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: 51 Temperature: 1.200000 Total energy: -514.613083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461899 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.692 local terms energy: -135.705730 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -482.001054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.969656 (E_RNA) where: Base-Base interactions energy: -356.814 where: short stacking energy: -143.587 Base-Backbone interact. energy: 0.424 local terms energy: -128.580128 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -398.628803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.628803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.030972 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -115.126 Base-Backbone interact. energy: 4.192 local terms energy: -117.564524 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -409.455798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.455798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.422170 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -106.631 Base-Backbone interact. energy: -1.064 local terms energy: -115.162307 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -600.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928592 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.013 local terms energy: -166.880916 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -601.969152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163058 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.001 local terms energy: -162.383257 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -549.785346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168944 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.192 local terms energy: -143.859482 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.270 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -564.696547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908617 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.636 local terms energy: -152.066684 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.764 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -538.476380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476380 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -147.886 Base-Backbone interact. energy: -1.824 local terms energy: -132.425937 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -40.087 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -540.169937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.500546 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -149.381 Base-Backbone interact. energy: 0.222 local terms energy: -134.508459 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -44.442 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: 52 Temperature: 1.200000 Total energy: -485.889504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028264 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -140.615 Base-Backbone interact. energy: 0.955 local terms energy: -128.579088 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -522.097990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.097990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650162 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.019 local terms energy: -130.663906 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -406.301656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.301656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.051164 (E_RNA) where: Base-Base interactions energy: -302.755 where: short stacking energy: -107.862 Base-Backbone interact. energy: 1.955 local terms energy: -109.250812 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -390.256554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.256554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.576399 (E_RNA) where: Base-Base interactions energy: -283.057 where: short stacking energy: -105.878 Base-Backbone interact. energy: -1.076 local terms energy: -110.443467 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -26.577 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.365888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767577 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.002 local terms energy: -163.859467 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.102297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236996 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.280 local terms energy: -158.717561 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -561.437659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784882 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.261 local terms energy: -146.503997 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.252 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: 53 Temperature: 1.050000 Total energy: -570.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532652 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.289 local terms energy: -148.265563 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.702 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: 53 Temperature: 1.100000 Total energy: -542.588495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.588495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.421996 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -147.884 Base-Backbone interact. energy: -1.079 local terms energy: -147.576307 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -539.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.425111 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -150.411 Base-Backbone interact. energy: 0.290 local terms energy: -137.538077 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -498.983433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.983433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995922 (E_RNA) where: Base-Base interactions energy: -372.914 where: short stacking energy: -137.230 Base-Backbone interact. energy: 0.110 local terms energy: -128.191895 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 2.012 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -510.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327484 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -138.652 Base-Backbone interact. energy: 1.990 local terms energy: -136.987819 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -373.379952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.379952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.027962 (E_RNA) where: Base-Base interactions energy: -281.560 where: short stacking energy: -107.859 Base-Backbone interact. energy: 1.577 local terms energy: -106.045283 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -378.424350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.424350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.562749 (E_RNA) where: Base-Base interactions energy: -270.588 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.362 local terms energy: -120.612555 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -613.765775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.765775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.077737 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.000 local terms energy: -172.680798 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -582.005925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230356 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.006 local terms energy: -157.694496 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -580.410523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675297 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -165.543 Base-Backbone interact. energy: -1.216 local terms energy: -152.131376 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.902640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465674 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -159.655 Base-Backbone interact. energy: 0.777 local terms energy: -144.692736 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -40.961 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -551.301169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719644 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.299 local terms energy: -144.885040 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -526.367997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.367997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237405 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -144.867 Base-Backbone interact. energy: 1.219 local terms energy: -136.319540 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -514.425075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.425075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.868102 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.397 local terms energy: -126.897936 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -492.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.465083 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -136.145 Base-Backbone interact. energy: 1.351 local terms energy: -124.272036 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 2.416 (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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -374.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.505596 (E_RNA) where: Base-Base interactions energy: -270.017 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.213 local terms energy: -119.275702 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -389.508297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.508297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.166208 (E_RNA) where: Base-Base interactions energy: -291.189 where: short stacking energy: -96.369 Base-Backbone interact. energy: 3.634 local terms energy: -107.235289 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.278723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537897 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.042 local terms energy: -173.941193 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.259 (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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -584.755920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997863 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.001 local terms energy: -160.971458 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.471084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.471084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867611 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -159.174 Base-Backbone interact. energy: -1.679 local terms energy: -152.855951 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -45.332 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -554.005597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102816 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.552 local terms energy: -146.168936 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.222 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -542.544166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109180 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -146.130 Base-Backbone interact. energy: 0.060 local terms energy: -146.911638 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -528.802128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398241 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.439 local terms energy: -128.362883 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -527.320450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.320450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.017070 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -151.396 Base-Backbone interact. energy: 1.582 local terms energy: -141.292761 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -40.553 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -499.577625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095425 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.600 local terms energy: -136.526792 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -368.009701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.009701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.662870 (E_RNA) where: Base-Base interactions energy: -256.970 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.728 local terms energy: -118.964909 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -373.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874367 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -110.553 Base-Backbone interact. energy: 0.571 local terms energy: -119.444946 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.640743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800569 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.000 local terms energy: -168.829881 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -599.817833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083078 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.005 local terms energy: -160.750019 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -581.970228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.970228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278681 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.264 local terms energy: -149.187256 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -44.645 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -558.124921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869765 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.353 local terms energy: -137.943640 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -45.623 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -536.860015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450955 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -151.541 Base-Backbone interact. energy: 1.512 local terms energy: -144.299107 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -531.880444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447206 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -152.033 Base-Backbone interact. energy: 0.277 local terms energy: -120.171595 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -523.874849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355448 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.086 local terms energy: -141.042402 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -511.078618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.078618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.655614 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.354 local terms energy: -136.061106 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -422.158690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.158690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.390478 (E_RNA) where: Base-Base interactions energy: -313.993 where: short stacking energy: -115.125 Base-Backbone interact. energy: 3.025 local terms energy: -115.423422 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -344.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443098 (E_RNA) where: Base-Base interactions energy: -254.742 where: short stacking energy: -87.123 Base-Backbone interact. energy: 2.336 local terms energy: -104.037024 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -607.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721796 (E_RNA) where: Base-Base interactions energy: -452.955 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.001 local terms energy: -154.766265 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.784 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -598.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561931 (E_RNA) where: Base-Base interactions energy: -444.568 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.002 local terms energy: -153.991961 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -577.862560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918316 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -159.992 Base-Backbone interact. energy: -1.320 local terms energy: -151.329013 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -43.633 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -570.180598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.180598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304768 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.356 local terms energy: -148.072283 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -45.751 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -543.558547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.038939 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -144.253 Base-Backbone interact. energy: 2.235 local terms energy: -150.029470 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -36.492 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -540.072577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.204762 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -150.976 Base-Backbone interact. energy: 1.066 local terms energy: -141.007346 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -43.899 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -528.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397485 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -148.480 Base-Backbone interact. energy: 0.045 local terms energy: -127.375995 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.183 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: 57 Temperature: 1.250000 Total energy: -500.618451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556475 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -135.298 Base-Backbone interact. energy: 2.004 local terms energy: -128.263195 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -410.985785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.985785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.545506 (E_RNA) where: Base-Base interactions energy: -304.857 where: short stacking energy: -106.128 Base-Backbone interact. energy: 7.873 local terms energy: -118.561392 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -371.202509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.202509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.621350 (E_RNA) where: Base-Base interactions energy: -279.387 where: short stacking energy: -104.069 Base-Backbone interact. energy: 1.212 local terms energy: -108.446329 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 15.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -605.258211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369121 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.002 local terms energy: -159.183099 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -604.509368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564961 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.290 local terms energy: -164.345543 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -558.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857141 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.490 local terms energy: -142.499598 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -568.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720340 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -158.803 Base-Backbone interact. energy: -1.541 local terms energy: -146.643397 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -537.445312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763266 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.696 local terms energy: -135.346228 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -530.194714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156689 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -140.067 Base-Backbone interact. energy: 7.672 local terms energy: -146.644568 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096740 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.146 local terms energy: -143.198026 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -505.905293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.905293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370106 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -142.513 Base-Backbone interact. energy: 0.348 local terms energy: -132.921559 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -388.116815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.602239 (E_RNA) where: Base-Base interactions energy: -292.134 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.835 local terms energy: -103.632712 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -416.565220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.565220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.505348 (E_RNA) where: Base-Base interactions energy: -317.365 where: short stacking energy: -117.678 Base-Backbone interact. energy: 4.265 local terms energy: -109.405609 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.942686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.942686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.238752 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.048 local terms energy: -165.570709 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.326 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -604.656872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.907970 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.002 local terms energy: -161.697349 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -558.470346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807222 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.336 local terms energy: -145.747239 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -45.443 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -542.963536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.963536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767743 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.467 local terms energy: -146.331329 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -559.473268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.473268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721171 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.316 local terms energy: -142.231542 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -532.069368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453285 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -146.353 Base-Backbone interact. energy: 2.474 local terms energy: -133.662340 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -33.880 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -512.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.398864 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -136.403 Base-Backbone interact. energy: 0.531 local terms energy: -142.044245 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -486.633324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449832 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -134.808 Base-Backbone interact. energy: 1.287 local terms energy: -121.504641 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -397.054681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.054681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.452216 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.669 local terms energy: -116.795634 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -391.089051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.089051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.215325 (E_RNA) where: Base-Base interactions energy: -292.542 where: short stacking energy: -103.653 Base-Backbone interact. energy: 1.517 local terms energy: -113.189976 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 13.126 (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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -608.634583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.701418 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.004 local terms energy: -165.584354 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -596.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365105 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.004 local terms energy: -155.761387 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -565.775823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090133 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.310 local terms energy: -156.273024 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -43.805 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -551.737227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492186 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -155.255 Base-Backbone interact. energy: -1.219 local terms energy: -133.200086 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -554.629345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.284197 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -150.567 Base-Backbone interact. energy: -1.783 local terms energy: -142.639252 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -43.212 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -528.471908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.471908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.084657 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -147.774 Base-Backbone interact. energy: 0.400 local terms energy: -132.238923 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -508.165209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086113 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -143.349 Base-Backbone interact. energy: 3.637 local terms energy: -137.462657 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -508.614811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.614811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428290 (E_RNA) where: Base-Base interactions energy: -377.847 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.010 local terms energy: -131.571204 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -394.848723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.848723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.218087 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -107.663 Base-Backbone interact. energy: 1.108 local terms energy: -111.339517 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -375.164682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.164682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890501 (E_RNA) where: Base-Base interactions energy: -267.435 where: short stacking energy: -101.999 Base-Backbone interact. energy: 2.397 local terms energy: -119.852256 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.918414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.918414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101775 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.001 local terms energy: -162.016253 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -569.903536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031373 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.268 local terms energy: -150.573854 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -602.917510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.917510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123751 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.005 local terms energy: -166.128558 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.217 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -574.699176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902676 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.491 local terms energy: -158.291386 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -47.332 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -542.744785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.744785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973749 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -154.330 Base-Backbone interact. energy: 1.504 local terms energy: -134.398904 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -529.530306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966457 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.018 local terms energy: -142.044355 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -509.905462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.905462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340944 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -147.456 Base-Backbone interact. energy: 3.599 local terms energy: -126.119318 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.625 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -510.625690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510080 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.753 local terms energy: -124.421671 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -392.065852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.065852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.703654 (E_RNA) where: Base-Base interactions energy: -294.161 where: short stacking energy: -102.705 Base-Backbone interact. energy: 0.967 local terms energy: -102.509480 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -377.804713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.783783 (E_RNA) where: Base-Base interactions energy: -288.737 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.105 local terms energy: -95.941760 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -605.934364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151614 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.001 local terms energy: -158.935406 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.099 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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -577.519783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859866 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.125 local terms energy: -158.809355 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -606.984685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186365 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.002 local terms energy: -165.050094 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.641 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.745210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340195 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.281 local terms energy: -148.673711 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -533.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722365 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -147.182 Base-Backbone interact. energy: 1.527 local terms energy: -143.076823 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -544.399464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.399464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.015001 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.708 local terms energy: -140.492127 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.892 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: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -521.703307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.842688 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.105 local terms energy: -131.454280 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -502.908384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.908384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623220 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -137.963 Base-Backbone interact. energy: 1.797 local terms energy: -134.144255 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.093 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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -400.007516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.007516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.629120 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -111.857 Base-Backbone interact. energy: 0.470 local terms energy: -118.622313 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 5.622 (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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -398.548200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.548200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.675645 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -101.498 Base-Backbone interact. energy: 1.299 local terms energy: -107.485075 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.187979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558971 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.000 local terms energy: -164.945923 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.243 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: 63 Temperature: 0.950000 Total energy: -616.459240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.459240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647052 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.001 local terms energy: -169.975027 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -572.655810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781237 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.165 local terms energy: -152.638198 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -546.799424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252049 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.074 local terms energy: -143.370164 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.581 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -555.420149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082605 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.884 local terms energy: -143.741706 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -521.407929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308122 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -137.315 Base-Backbone interact. energy: 0.849 local terms energy: -145.491812 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -530.742501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.248480 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -145.708 Base-Backbone interact. energy: 0.611 local terms energy: -130.382254 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -489.414646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.414646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.586140 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.480 local terms energy: -133.131934 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -383.997378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.997378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.553682 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -102.558 Base-Backbone interact. energy: 1.622 local terms energy: -120.034620 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 15.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -380.077483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473657 (E_RNA) where: Base-Base interactions energy: -287.879 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.350 local terms energy: -101.258726 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.496471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.496471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651857 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.041 local terms energy: -169.122608 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -603.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230666 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.280 local terms energy: -165.330330 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -573.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784066 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.428 local terms energy: -156.208556 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -43.446 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.517393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391271 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.523 local terms energy: -155.006915 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 1.874 (S_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: 64 Temperature: 1.100000 Total energy: -545.420668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.420668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714411 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -144.560 Base-Backbone interact. energy: 1.089 local terms energy: -142.318903 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -546.818316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.818316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957280 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.449 local terms energy: -136.088784 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -558.164575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295282 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -152.165 Base-Backbone interact. energy: 1.225 local terms energy: -138.896421 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -498.670155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769489 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.514 local terms energy: -137.197685 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -413.588530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.624155 (E_RNA) where: Base-Base interactions energy: -314.011 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.293 local terms energy: -104.319563 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -30.219 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -407.790171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.790171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.021997 (E_RNA) where: Base-Base interactions energy: -307.614 where: short stacking energy: -103.636 Base-Backbone interact. energy: 4.716 local terms energy: -112.123670 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -29.662 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -609.122728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.122728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318693 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.003 local terms energy: -166.623086 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -609.138488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.138488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272106 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.900405 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.226 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: 65 Temperature: 1.000000 Total energy: -579.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835209 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.324 local terms energy: -159.258030 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.533 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -552.597144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944422 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.175 local terms energy: -136.122223 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -541.244066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898415 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.776 local terms energy: -138.834587 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -40.988 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: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -530.215058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.215058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.036902 (E_RNA) where: Base-Base interactions energy: -392.698 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.942 local terms energy: -137.396278 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -535.716773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062625 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.732 local terms energy: -137.824765 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -489.875148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389850 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -130.198 Base-Backbone interact. energy: 0.814 local terms energy: -127.783229 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -451.615773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.615773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114670 (E_RNA) where: Base-Base interactions energy: -335.743 where: short stacking energy: -122.898 Base-Backbone interact. energy: 1.549 local terms energy: -118.920228 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.499 (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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -459.656054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748840 (E_RNA) where: Base-Base interactions energy: -350.676 where: short stacking energy: -119.162 Base-Backbone interact. energy: 0.470 local terms energy: -111.542889 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.552844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.552844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751270 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.001 local terms energy: -168.884142 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.699 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -601.822490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200619 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.330 local terms energy: -163.893067 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -570.902149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347502 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.184 local terms energy: -156.278117 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -553.694607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082335 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -155.496 Base-Backbone interact. energy: 1.474 local terms energy: -144.648681 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.355 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -548.163958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.060987 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -149.534 Base-Backbone interact. energy: 0.106 local terms energy: -147.426979 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -528.433878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.433878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.310146 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -139.971 Base-Backbone interact. energy: 1.204 local terms energy: -143.729487 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -545.069777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503182 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.572 local terms energy: -133.805751 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -515.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888926 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -143.901 Base-Backbone interact. energy: 1.373 local terms energy: -142.183462 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -468.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.549764 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -122.933 Base-Backbone interact. energy: 1.354 local terms energy: -121.543252 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -439.342256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.342256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.835875 (E_RNA) where: Base-Base interactions energy: -329.855 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.020 local terms energy: -111.959981 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -607.845427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949200 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.042 local terms energy: -162.825934 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.444 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: 67 Temperature: 0.950000 Total energy: -615.978850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.978850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.141514 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.589 local terms energy: -169.200092 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -575.766835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221926 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.266 local terms energy: -155.139224 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -556.204860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465007 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -156.838 Base-Backbone interact. energy: -1.569 local terms energy: -139.868810 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -549.414601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.414601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881555 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.389 local terms energy: -150.960306 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -556.459373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376690 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.575 local terms energy: -150.653500 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -520.604008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.604008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896035 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -143.202 Base-Backbone interact. energy: -1.319 local terms energy: -134.354235 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -491.904377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.904377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182893 (E_RNA) where: Base-Base interactions energy: -364.551 where: short stacking energy: -133.524 Base-Backbone interact. energy: 0.681 local terms energy: -129.313046 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -434.276732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.276732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.830801 (E_RNA) where: Base-Base interactions energy: -321.579 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.897 local terms energy: -116.355035 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -428.364453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.364453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.054824 (E_RNA) where: Base-Base interactions energy: -327.680 where: short stacking energy: -125.664 Base-Backbone interact. energy: 1.872 local terms energy: -108.246550 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.541588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818195 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.000 local terms energy: -167.161508 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -605.279241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579194 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.004 local terms energy: -165.792030 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -555.774736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108366 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -154.903 Base-Backbone interact. energy: 0.860 local terms energy: -152.366777 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.935319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404541 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.414 local terms energy: -156.133453 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -565.357600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819151 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -153.769 Base-Backbone interact. energy: 1.199 local terms energy: -146.509814 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -41.637 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -561.528319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.795300 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.653 local terms energy: -144.974306 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -44.070 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -532.150222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956371 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -147.494 Base-Backbone interact. energy: 2.966 local terms energy: -133.851368 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -498.761951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137015 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -148.063 Base-Backbone interact. energy: 2.315 local terms energy: -129.761369 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -445.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288096 (E_RNA) where: Base-Base interactions energy: -334.922 where: short stacking energy: -112.584 Base-Backbone interact. energy: 3.796 local terms energy: -118.161389 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -27.571 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -447.196434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.196434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.193719 (E_RNA) where: Base-Base interactions energy: -348.556 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.385 local terms energy: -102.022520 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -613.998629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.998629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.427754 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -175.514 Base-Backbone interact. energy: -0.001 local terms energy: -168.959353 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.188671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.345265 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.198 local terms energy: -170.126184 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -556.334516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624410 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -152.400 Base-Backbone interact. energy: -1.144 local terms energy: -149.109790 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -569.351115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.351115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066095 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.140 local terms energy: -153.042223 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -561.346877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.576519 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.526 local terms energy: -149.124596 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.235 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -559.784603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039391 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.230 local terms energy: -144.857477 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -515.884127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667736 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.024 local terms energy: -129.821554 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -38.317 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -492.639109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.639109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.084112 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -139.468 Base-Backbone interact. energy: 6.042 local terms energy: -124.424071 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -510.547143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599187 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -137.410 Base-Backbone interact. energy: -2.242 local terms energy: -136.399087 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -38.586 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -451.672673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.672673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652583 (E_RNA) where: Base-Base interactions energy: -330.689 where: short stacking energy: -130.380 Base-Backbone interact. energy: 1.368 local terms energy: -127.331696 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.876930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876930 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.008 local terms energy: -171.937476 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -604.832715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953638 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.341819 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -571.760086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935153 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.202 local terms energy: -149.327827 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -551.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991783 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.151 local terms energy: -138.622468 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -564.298340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873972 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.110 local terms energy: -148.758588 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -537.541792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.541792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.052539 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.414 local terms energy: -136.393340 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -510.844023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.844023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859055 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -145.084 Base-Backbone interact. energy: 1.989 local terms energy: -128.445958 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -513.934725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.934725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.765448 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.898 local terms energy: -122.803418 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -35.582 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: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -461.131890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.131890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.396059 (E_RNA) where: Base-Base interactions energy: -344.894 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.088 local terms energy: -118.414234 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -512.148700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.148700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.914861 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -147.558 Base-Backbone interact. energy: 7.784 local terms energy: -136.536818 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -40.521 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -607.052926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.052926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272799 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.000 local terms energy: -167.444000 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.929 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -579.686462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903393 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.359 local terms energy: -156.910251 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.413 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: 71 Temperature: 1.000000 Total energy: -606.339407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408367 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.163 local terms energy: -158.583679 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.723 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -570.558247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061877 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.644 local terms energy: -146.392820 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.557617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695523 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.076 local terms energy: -142.377667 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -546.874470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346053 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.262 local terms energy: -146.275523 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -522.195554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.195554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.032534 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.358 local terms energy: -134.377185 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -515.043887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.043887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683549 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -148.241 Base-Backbone interact. energy: -2.169 local terms energy: -135.706846 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -475.303978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065874 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -131.467 Base-Backbone interact. energy: 1.376 local terms energy: -128.058259 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 2.762 (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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -511.663356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.663356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115216 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.174 local terms energy: -141.562416 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -582.514144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013436 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.246 local terms energy: -161.650771 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.444 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -598.126507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264208 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.156 local terms energy: -163.067249 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.908 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -591.475026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815814 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.032898 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -568.187692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418390 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.326 local terms energy: -146.441036 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -553.748731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213597 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.337 local terms energy: -141.838400 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -532.266295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.266295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.362521 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.546 local terms energy: -131.622382 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -37.013 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -508.893467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.893467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.179917 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -132.291 Base-Backbone interact. energy: 1.489 local terms energy: -135.321012 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -524.344702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216980 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.662 local terms energy: -138.097813 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.809 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -508.218688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.090452 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -144.837 Base-Backbone interact. energy: -1.016 local terms energy: -134.341180 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -465.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.578091 (E_RNA) where: Base-Base interactions energy: -347.443 where: short stacking energy: -134.736 Base-Backbone interact. energy: 0.222 local terms energy: -121.357140 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -586.299616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393656 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.100 local terms energy: -160.384646 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.713198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831781 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.385400 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.087 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -598.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433809 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.007 local terms energy: -162.010480 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.093 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849236 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.511 local terms energy: -140.307210 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.741 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: 73 Temperature: 1.100000 Total energy: -567.367807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711100 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.795 local terms energy: -148.556816 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.193625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674537 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.926 local terms energy: -139.880485 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -506.491999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917683 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.077 local terms energy: -125.787108 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.116339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.778351 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -133.100 Base-Backbone interact. energy: 1.620 local terms energy: -130.685632 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -485.133275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.133275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341746 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.930 local terms energy: -125.548084 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -37.151 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -464.028684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.471209 (E_RNA) where: Base-Base interactions energy: -338.964 where: short stacking energy: -126.923 Base-Backbone interact. energy: 1.697 local terms energy: -131.203855 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -604.973272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159155 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.043 local terms energy: -161.359843 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -51.693 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: 74 Temperature: 0.950000 Total energy: -577.164601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179767 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.003 local terms energy: -156.951939 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.530 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -584.596521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880105 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.000 local terms energy: -153.636349 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -562.295829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776940 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -161.320 Base-Backbone interact. energy: 0.503 local terms energy: -143.975943 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -567.791501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045428 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.458 local terms energy: -149.130779 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -47.493 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -541.137181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509826 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -149.091 Base-Backbone interact. energy: 2.033 local terms energy: -143.606901 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -519.326687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882609 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.577 local terms energy: -127.818432 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -36.950 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -491.410971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.410971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.011290 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.470 local terms energy: -126.031536 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -35.741 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -490.468940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017411 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.654 local terms energy: -125.839512 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -466.110188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.110188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.503806 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -127.170 Base-Backbone interact. energy: 3.481 local terms energy: -120.740673 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -606.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027614 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.000 local terms energy: -166.354152 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201196 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.254 local terms energy: -164.396186 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.532 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -598.621154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778126 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.002 local terms energy: -155.485577 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -572.644108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880268 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.834 local terms energy: -157.896402 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -45.465 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -549.883456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099592 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -154.276 Base-Backbone interact. energy: 3.069 local terms energy: -140.294460 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -533.795768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361241 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.449 local terms energy: -144.650855 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -519.877776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.877776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456221 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -145.490 Base-Backbone interact. energy: 3.857 local terms energy: -125.557072 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -504.084831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.084831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084634 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.468 local terms energy: -118.526774 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -491.333642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.822126 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.656 local terms energy: -127.302470 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -449.882448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.406097 (E_RNA) where: Base-Base interactions energy: -340.776 where: short stacking energy: -130.520 Base-Backbone interact. energy: 5.447 local terms energy: -118.077002 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.225631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.225631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.340274 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.000 local terms energy: -167.023603 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -50.825 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.738574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973358 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.002 local terms energy: -163.828850 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -44.131 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -574.672380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948946 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.501 local terms energy: -158.665816 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -593.386065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581133 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.004 local terms energy: -159.733054 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.544 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -522.658871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.658871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.782124 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.550 local terms energy: -139.970185 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.373 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -538.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615982 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -151.516 Base-Backbone interact. energy: -1.366 local terms energy: -134.504923 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -531.473546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.155398 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -145.524 Base-Backbone interact. energy: 1.601 local terms energy: -151.443988 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -495.199311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.199311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.638663 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -127.000 Base-Backbone interact. energy: 1.680 local terms energy: -122.740438 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -480.723877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.723877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202032 (E_RNA) where: Base-Base interactions energy: -370.509 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.050 local terms energy: -113.642772 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -448.470791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.267945 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -133.930 Base-Backbone interact. energy: 2.814 local terms energy: -124.368902 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.961431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.079015 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.003 local terms energy: -166.316942 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -567.320584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567256 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.245 local terms energy: -138.101289 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -579.323874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748175 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.522 local terms energy: -150.575020 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -572.924863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001006 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.001 local terms energy: -156.553305 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.797 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -525.588693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.588693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160645 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.092 local terms energy: -134.432645 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -536.699633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101307 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -146.399 Base-Backbone interact. energy: 1.624 local terms energy: -149.831666 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -534.440062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.738368 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.839 local terms energy: -125.591956 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.357736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908868 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -139.406 Base-Backbone interact. energy: 1.825 local terms energy: -136.091430 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -497.446623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.338548 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -136.767 Base-Backbone interact. energy: 2.235 local terms energy: -130.084987 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -466.427726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.427726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886734 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.472 local terms energy: -120.051377 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -593.647625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209421 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.541672 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.096886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189609 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.000 local terms energy: -164.447295 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.422 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -592.358357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590798 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -157.135611 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -560.028371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198701 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.047 local terms energy: -141.190354 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -527.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.826203 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.585 local terms energy: -137.110968 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -526.214022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.214022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.133780 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.041 local terms energy: -129.872962 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -38.424 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011236 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.804 local terms energy: -135.323909 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -533.429340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.823891 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -146.373 Base-Backbone interact. energy: 2.561 local terms energy: -133.586976 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -516.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.179982 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -148.653 Base-Backbone interact. energy: 1.937 local terms energy: -129.333419 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -38.597 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -462.088890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.088890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.281889 (E_RNA) where: Base-Base interactions energy: -354.954 where: short stacking energy: -126.583 Base-Backbone interact. energy: 2.829 local terms energy: -113.156883 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -594.481210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585128 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.000 local terms energy: -158.039961 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.732 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: 79 Temperature: 0.950000 Total energy: -602.299650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492027 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.990879 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.990995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163718 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.000 local terms energy: -161.963398 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.871 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -570.673542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.673542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902616 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -164.017 Base-Backbone interact. energy: -1.264 local terms energy: -144.940038 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -529.618632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.618632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410864 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.724 local terms energy: -147.676448 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 2.792 (S_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: 79 Temperature: 1.150000 Total energy: -517.747398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052456 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -150.422 Base-Backbone interact. energy: 0.639 local terms energy: -128.360422 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -500.636185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046524 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -136.626 Base-Backbone interact. energy: 0.179 local terms energy: -131.510060 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 5.410 (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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -523.665608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771142 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -148.233 Base-Backbone interact. energy: 0.253 local terms energy: -142.791241 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -520.008212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241083 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -151.257 Base-Backbone interact. energy: 2.163 local terms energy: -127.923091 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -431.112030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.112030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.676843 (E_RNA) where: Base-Base interactions energy: -329.578 where: short stacking energy: -123.698 Base-Backbone interact. energy: 7.069 local terms energy: -112.167932 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449076 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.002 local terms energy: -165.982100 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.458 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -586.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720812 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.001 local terms energy: -156.939125 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.948 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: 80 Temperature: 1.000000 Total energy: -573.996523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183955 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -157.026 Base-Backbone interact. energy: -1.149 local terms energy: -154.546422 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -46.730 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -589.264838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531086 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.290 local terms energy: -153.295002 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.285 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -535.207503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.207503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570697 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -149.218 Base-Backbone interact. energy: -1.454 local terms energy: -135.443950 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.382 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -516.310421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.310421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036375 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -146.388 Base-Backbone interact. energy: 0.884 local terms energy: -133.997257 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -510.701607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345573 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -148.690 Base-Backbone interact. energy: 0.185 local terms energy: -122.522582 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -524.891772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.891772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.395005 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -144.743 Base-Backbone interact. energy: -1.307 local terms energy: -138.901921 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -515.245234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794741 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -150.975 Base-Backbone interact. energy: 0.708 local terms energy: -128.593635 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -432.898391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.898391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.082912 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -114.260 Base-Backbone interact. energy: 1.181 local terms energy: -115.608195 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.970393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.035365 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.004 local terms energy: -171.782074 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.549 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: 81 Temperature: 0.950000 Total energy: -577.303117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371971 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.160 local terms energy: -145.672147 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.663 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -584.721842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933496 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.157 local terms energy: -151.986994 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.378 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -586.988605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320647 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.002 local terms energy: -150.890236 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -534.370279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.661701 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.260 local terms energy: -132.057582 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.727 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -532.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767577 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -142.223 Base-Backbone interact. energy: 1.236 local terms energy: -143.165757 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -511.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.656403 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -138.854 Base-Backbone interact. energy: 3.005 local terms energy: -147.510209 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -532.717224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.717224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494248 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.244 local terms energy: -135.321330 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -519.168775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414971 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.184 local terms energy: -135.567816 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -449.642638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.642638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.593077 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -135.160 Base-Backbone interact. energy: 3.298 local terms energy: -109.264550 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 4.950 (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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -608.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.727086 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.587 local terms energy: -172.005036 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.675 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: 82 Temperature: 0.950000 Total energy: -583.034839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397928 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.782 local terms energy: -153.432373 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -47.619 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.034364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241501 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.006 local terms energy: -156.960435 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.409 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -592.265207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600807 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.233 local terms energy: -156.696927 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -536.395137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.382895 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -142.429 Base-Backbone interact. energy: 2.560 local terms energy: -150.338462 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -517.201809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.201809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705488 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -134.817 Base-Backbone interact. energy: 4.186 local terms energy: -133.818787 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -37.573 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: 82 Temperature: 1.200000 Total energy: -531.259148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569738 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.840 local terms energy: -135.719938 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -509.697416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.697416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669860 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -140.080 Base-Backbone interact. energy: 2.108 local terms energy: -134.364563 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -35.676 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -515.594482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.594482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.826743 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -147.375 Base-Backbone interact. energy: 6.496 local terms energy: -138.831583 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -434.240963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.240963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.288612 (E_RNA) where: Base-Base interactions energy: -327.401 where: short stacking energy: -121.569 Base-Backbone interact. energy: 2.278 local terms energy: -117.166289 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -608.544632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.544632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550266 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -179.175 Base-Backbone interact. energy: -0.017 local terms energy: -168.738963 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -605.807080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125102 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.123 local terms energy: -166.037227 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.956 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: 83 Temperature: 1.000000 Total energy: -577.754080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117043 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.268 local terms energy: -152.312460 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -45.556 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.543255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.543255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640342 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.043 local terms energy: -145.364522 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -531.174167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.174167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721996 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.012 local terms energy: -144.101078 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -543.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339009 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -155.235 Base-Backbone interact. energy: 1.853 local terms energy: -142.649221 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -42.078 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -521.018229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.018229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861573 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -144.742 Base-Backbone interact. energy: -1.359 local terms energy: -130.218497 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -528.171292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.687668 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.386 local terms energy: -133.483256 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -486.791610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.767968 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.618 local terms energy: -124.223652 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -487.163952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.163952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159737 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.136 local terms energy: -118.460790 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -42.176 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.489682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167994 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.067530 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.722 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -610.336521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.336521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.498321 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.577 local terms energy: -170.428296 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -595.285366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.285366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437633 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.003 local terms energy: -168.055608 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -49.568 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -572.404564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933600 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.420 local terms energy: -151.789344 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.702131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061080 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -158.114 Base-Backbone interact. energy: 1.414 local terms energy: -135.190920 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -37.101 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -523.310579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.310579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548172 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -147.656 Base-Backbone interact. energy: 0.086 local terms energy: -130.429991 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -543.932722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.932722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.388270 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -147.055 Base-Backbone interact. energy: 1.774 local terms energy: -140.868617 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -40.469 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -498.115553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.115553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.473945 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -136.825 Base-Backbone interact. energy: -0.353 local terms energy: -134.733274 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 2.358 (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: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -514.946922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.946922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468256 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.213 local terms energy: -127.362254 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -493.661130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282544 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -143.095 Base-Backbone interact. energy: 1.721 local terms energy: -116.999041 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.027735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132787 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -168.937220 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.514 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -603.317009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.317009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500835 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.000 local terms energy: -168.959582 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -597.000945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300336 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.020 local terms energy: -152.130010 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -546.646427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.646427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028022 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -151.218 Base-Backbone interact. energy: 1.737 local terms energy: -142.203269 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -42.488 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -569.499028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513875 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.673 local terms energy: -141.475307 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -552.377958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773132 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -157.775 Base-Backbone interact. energy: 0.638 local terms energy: -139.497486 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -40.602 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -507.283373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.551242 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.192 local terms energy: -125.280368 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -531.816055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757448 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.061 local terms energy: -134.483134 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 2.941 (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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -499.912924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.564613 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -131.840 Base-Backbone interact. energy: 2.030 local terms energy: -132.762294 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.915 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -502.144438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.144438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975651 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.032 local terms energy: -134.024247 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -38.910 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -612.287000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.527608 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.002 local terms energy: -165.043098 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -592.304031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569394 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.188971 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -594.455963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678392 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.004 local terms energy: -162.260312 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -551.639306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096735 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -155.178 Base-Backbone interact. energy: 1.291 local terms energy: -144.949749 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.733 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -553.140646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393597 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -160.100 Base-Backbone interact. energy: 1.902 local terms energy: -142.701625 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -562.575493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742697 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.009 local terms energy: -140.684285 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -538.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244337 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.209 local terms energy: -146.574471 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -515.907395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.841215 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.509 local terms energy: -117.082768 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -508.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616869 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -144.647 Base-Backbone interact. energy: 3.686 local terms energy: -136.578820 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -492.861720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.861720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479918 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -136.998 Base-Backbone interact. energy: 0.331 local terms energy: -133.316591 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 3.618 (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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -607.174541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245748 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.289 local terms energy: -166.910700 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -52.475 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -586.455493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712253 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.003 local terms energy: -151.298352 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -600.197405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585235 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.002 local terms energy: -161.546587 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -554.033695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902334 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -158.371 Base-Backbone interact. energy: 0.154 local terms energy: -140.429248 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -551.849755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437359 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.044 local terms energy: -131.036161 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -548.836113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348372 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.190 local terms energy: -156.743153 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.513 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -549.484180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072796 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.009 local terms energy: -137.671374 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -45.856 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: 87 Temperature: 1.250000 Total energy: -517.906973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.906973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767143 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -150.492 Base-Backbone interact. energy: 0.924 local terms energy: -133.484630 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -526.592102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.592102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268249 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -147.541 Base-Backbone interact. energy: 0.774 local terms energy: -126.802395 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -40.260 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: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -497.229438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792030 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -139.887 Base-Backbone interact. energy: 1.803 local terms energy: -124.445658 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -607.569499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787305 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.001 local terms energy: -165.984802 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -597.782881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.782881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812476 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.175 local terms energy: -156.258669 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.932 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -596.763541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027583 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.244 local terms energy: -158.667379 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -51.764 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -554.240291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626908 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -155.778 Base-Backbone interact. energy: 0.442 local terms energy: -145.288270 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -42.270 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: 88 Temperature: 1.100000 Total energy: -548.834414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558701 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.227 local terms energy: -146.810983 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 2.724 (S_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: 88 Temperature: 1.150000 Total energy: -541.328816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.340227 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -152.092 Base-Backbone interact. energy: 1.947 local terms energy: -149.845525 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -42.366 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -539.467199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.467199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.880774 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -152.447 Base-Backbone interact. energy: 0.787 local terms energy: -145.626397 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.414 (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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -550.374582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.659570 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.576 local terms energy: -145.441613 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.937 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -516.796372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.784563 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -146.623 Base-Backbone interact. energy: 1.055 local terms energy: -128.839293 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -478.093142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.594551 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -141.847 Base-Backbone interact. energy: 1.569 local terms energy: -128.801213 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -39.544 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -608.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711791 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -177.755 Base-Backbone interact. energy: -0.082 local terms energy: -161.792587 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -593.438590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689391 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.002 local terms energy: -160.849696 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -594.061072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638131 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.042 local terms energy: -162.786595 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.126 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -563.856860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590865 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.198 local terms energy: -153.418657 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -558.711511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982718 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -154.552 Base-Backbone interact. energy: 0.314 local terms energy: -147.328271 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -42.391 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -536.305543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.305543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485606 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.630 local terms energy: -137.848268 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -528.336381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.336381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.704435 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -145.291 Base-Backbone interact. energy: 3.008 local terms energy: -139.433698 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.371 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -526.136156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038029 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -155.826 Base-Backbone interact. energy: 2.704 local terms energy: -139.157578 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -553.196989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535018 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.037 local terms energy: -147.681182 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -500.471745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.225349 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.980 local terms energy: -125.591155 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.879177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.879177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231873 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.761074 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -602.848539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985741 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.002 local terms energy: -162.021357 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -591.147260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318104 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.177 local terms energy: -160.502922 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.725 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: 90 Temperature: 1.050000 Total energy: -551.933888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141834 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.064 local terms energy: -140.654841 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -43.509 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: 90 Temperature: 1.100000 Total energy: -542.726374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.913540 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -143.160 Base-Backbone interact. energy: -1.085 local terms energy: -142.522125 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -551.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.288886 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -159.804 Base-Backbone interact. energy: 1.324 local terms energy: -143.475541 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -41.181 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -511.208966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.208966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565350 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -134.912 Base-Backbone interact. energy: -1.597 local terms energy: -141.673689 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 3.356 (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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -521.898442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.898442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278633 (E_RNA) where: Base-Base interactions energy: -387.553 where: short stacking energy: -142.045 Base-Backbone interact. energy: 0.516 local terms energy: -135.241442 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -40.695 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -541.988063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513693 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.001 local terms energy: -143.899216 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -484.247587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.215504 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.035 local terms energy: -120.030245 where: bonds (distance) C4'-P energy: -5.149 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -600.795589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.795589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946686 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -156.157219 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -600.858740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937735 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.001 local terms energy: -156.806447 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.474 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: 91 Temperature: 1.000000 Total energy: -599.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.018676 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.239 local terms energy: -165.270958 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -559.418404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.418404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605752 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.494 local terms energy: -151.482873 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -45.107 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.291188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175683 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.336 local terms energy: -143.811488 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -547.063804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551147 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.426 local terms energy: -145.974454 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.528 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -528.989462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.247854 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.224 local terms energy: -143.801498 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -557.027947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.027947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619272 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.007 local terms energy: -155.020889 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -512.888628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.888628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833279 (E_RNA) where: Base-Base interactions energy: -379.985 where: short stacking energy: -138.433 Base-Backbone interact. energy: 0.200 local terms energy: -135.048402 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.945 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -486.879457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.733552 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -130.659 Base-Backbone interact. energy: -1.596 local terms energy: -123.602775 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.013437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066500 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.001 local terms energy: -166.515009 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -52.438 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -596.577459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832011 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.006 local terms energy: -162.448528 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.961831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092730 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.001 local terms energy: -159.857972 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -559.924927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535243 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.498 local terms energy: -142.873657 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -529.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.464102 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.100 local terms energy: -141.012510 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -42.959 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: 92 Temperature: 1.150000 Total energy: -531.749549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.058626 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -151.625 Base-Backbone interact. energy: 2.344 local terms energy: -141.932139 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -42.400 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: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -527.716145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165142 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -148.736 Base-Backbone interact. energy: -1.129 local terms energy: -141.347679 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -563.053265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605140 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.002 local terms energy: -156.991862 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -517.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724483 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -147.382 Base-Backbone interact. energy: 1.112 local terms energy: -128.430264 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -37.020 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -489.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.222265 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -143.343 Base-Backbone interact. energy: 6.389 local terms energy: -121.137738 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -607.289218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573771 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.239 local terms energy: -173.178430 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -605.692099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945788 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.041 local terms energy: -157.824018 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -595.395788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116281 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.122 local terms energy: -160.346542 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.503 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -537.814220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323903 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -143.646 Base-Backbone interact. energy: 0.381 local terms energy: -145.108857 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.454371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529006 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -154.855 Base-Backbone interact. energy: -1.283 local terms energy: -130.872760 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -43.489 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -551.092687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720325 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -154.528 Base-Backbone interact. energy: 3.898 local terms energy: -143.550059 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -530.754004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480522 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -146.498 Base-Backbone interact. energy: 1.148 local terms energy: -139.270137 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -43.535 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -555.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036840 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.001 local terms energy: -144.116928 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -523.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.263161 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.855 local terms energy: -129.465089 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -480.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706752 (E_RNA) where: Base-Base interactions energy: -357.628 where: short stacking energy: -136.028 Base-Backbone interact. energy: 2.294 local terms energy: -128.372691 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -609.904527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.245921 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -165.426996 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -50.218 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: 94 Temperature: 0.950000 Total energy: -607.453382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.296225 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.001 local terms energy: -169.611764 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.272 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -600.412036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563682 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.000 local terms energy: -164.009676 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -48.795 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -555.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186910 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.027 local terms energy: -152.405681 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -541.780753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.292126 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -148.015 Base-Backbone interact. energy: 3.018 local terms energy: -141.781651 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -553.968982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436401 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.042 local terms energy: -145.807238 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -45.514 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -568.388354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693233 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -141.283294 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -517.784124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419837 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.050 local terms energy: -131.020903 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -36.825 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -511.498372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.498372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504708 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -140.298 Base-Backbone interact. energy: 0.439 local terms energy: -130.123217 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -489.945657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.945657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.643524 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.802 local terms energy: -123.670647 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.766 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: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -611.918046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092238 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.001 local terms energy: -170.284864 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.620 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -609.344725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.344725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.445679 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.002 local terms energy: -166.501376 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -588.775040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029592 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.280 local terms energy: -154.249224 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.055 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -558.005162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.005162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559763 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -158.401 Base-Backbone interact. energy: 1.592 local terms energy: -139.794835 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -552.511916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860790 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -153.124 Base-Backbone interact. energy: 0.853 local terms energy: -140.277240 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -43.114 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -564.029661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363186 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -142.622450 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -540.179833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907685 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.984 local terms energy: -134.971690 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534108 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.706 local terms energy: -128.980826 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 5.490 (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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -501.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.675205 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.056 local terms energy: -117.877843 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.907 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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -490.219655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246391 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -147.451 Base-Backbone interact. energy: 2.047 local terms energy: -107.623559 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -619.059285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.059285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.166815 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.321 local terms energy: -170.007024 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.943 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: 96 Temperature: 0.950000 Total energy: -599.477171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681022 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.002 local terms energy: -158.835689 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.770 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -568.452718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.452718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231887 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -160.316 Base-Backbone interact. energy: 1.096 local terms energy: -150.438959 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -40.217 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -590.940010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085715 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.043 local terms energy: -153.748982 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.684 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -552.589063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184015 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.277 local terms energy: -138.766709 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -561.658198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220188 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.003 local terms energy: -142.170009 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -536.409269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760690 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -144.331 Base-Backbone interact. energy: 0.811 local terms energy: -146.760113 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -543.258269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489854 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.821 local terms energy: -137.709990 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -43.126 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -496.858695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.858695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.308473 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -137.517 Base-Backbone interact. energy: 0.368 local terms energy: -135.320277 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -482.651049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123058 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -127.399 Base-Backbone interact. energy: 1.780 local terms energy: -133.857504 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -604.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987059 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.748306 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.121930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261983 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -157.164486 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.076 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -564.665069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168435 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -162.847 Base-Backbone interact. energy: 6.305 local terms energy: -145.508215 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -560.305368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.879696 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -158.161 Base-Backbone interact. energy: -1.418 local terms energy: -151.436746 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -591.537326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.897330 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.004 local terms energy: -167.916094 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.318361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770081 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -145.929373 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -534.970647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.970647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523676 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -142.861 Base-Backbone interact. energy: 1.437 local terms energy: -145.524921 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -559.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498743 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.350 local terms energy: -140.797838 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -481.920923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834704 (E_RNA) where: Base-Base interactions energy: -360.417 where: short stacking energy: -130.050 Base-Backbone interact. energy: 1.876 local terms energy: -124.293538 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -39.164 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -484.851498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768001 (E_RNA) where: Base-Base interactions energy: -355.891 where: short stacking energy: -130.003 Base-Backbone interact. energy: 1.474 local terms energy: -133.351365 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 2.917 (S_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: 98 Temperature: 0.900000 Total energy: -606.440421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458646 (E_RNA) where: Base-Base interactions energy: -446.697 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.001 local terms energy: -159.760093 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -594.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586467 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.120 local terms energy: -165.775061 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -567.138834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563102 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -160.104 Base-Backbone interact. energy: -1.087 local terms energy: -150.389039 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -550.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945738 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -152.298 Base-Backbone interact. energy: 0.282 local terms energy: -134.726194 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -588.545161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650726 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.047 local terms energy: -159.221711 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.726 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -587.931514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100614 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.002 local terms energy: -152.186624 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -47.853 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -548.725825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421378 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.583 local terms energy: -138.491460 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -537.018914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.018914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.096835 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.121 local terms energy: -135.328364 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -485.910958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.910958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727617 (E_RNA) where: Base-Base interactions energy: -378.255 where: short stacking energy: -138.251 Base-Backbone interact. energy: 0.220 local terms energy: -108.693172 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.764 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -486.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961349 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -134.552 Base-Backbone interact. energy: 0.983 local terms energy: -122.173691 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -609.564583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.564583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.668856 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.042 local terms energy: -169.219219 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.230 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -572.007284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403356 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -155.537 Base-Backbone interact. energy: -1.400 local terms energy: -150.221707 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -39.680 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -597.704011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797221 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.001 local terms energy: -164.602510 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -588.654777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053120 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.238 local terms energy: -155.988762 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -554.623700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969041 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -155.921 Base-Backbone interact. energy: 3.707 local terms energy: -143.209867 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -41.075 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -573.546098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174612 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.449995 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -549.178451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396008 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.055 local terms energy: -132.757643 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -495.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972421 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.392 local terms energy: -140.134374 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. 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: -510.215764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937312 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.237 local terms energy: -115.924424 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.559 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -489.337161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.337161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.447184 (E_RNA) where: Base-Base interactions energy: -362.136 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.084 local terms energy: -128.394824 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -606.308302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.431599 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.004 local terms energy: -159.841861 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.829 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -580.615997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031165 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -163.312 Base-Backbone interact. energy: 0.715 local terms energy: -161.907234 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -590.292813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790513 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.041 local terms energy: -154.244771 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -51.064 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -586.855086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.918463 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.005 local terms energy: -159.247779 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.794 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -566.677654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015976 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.005 local terms energy: -146.521414 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.709 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: 100 Temperature: 1.150000 Total energy: -534.101517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.518171 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.705 local terms energy: -136.947316 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.583 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -546.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.261651 (E_RNA) where: Base-Base interactions energy: -400.521 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.039 local terms energy: -146.701710 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -493.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.389252 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -145.326 Base-Backbone interact. energy: 2.322 local terms energy: -119.955715 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -516.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.539432 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -150.950 Base-Backbone interact. energy: 0.833 local terms energy: -123.948496 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -488.194947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.194947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542060 (E_RNA) where: Base-Base interactions energy: -362.433 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.321 local terms energy: -127.788081 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.993096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182900 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.028 local terms energy: -167.961471 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -604.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.485238 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.214 local terms energy: -170.112024 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -557.823966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326143 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.806 local terms energy: -144.835697 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -591.225748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402704 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.003 local terms energy: -159.586213 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -51.078 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -582.769900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197708 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.000 local terms energy: -159.451707 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.926 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -562.206543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690660 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.068 local terms energy: -141.240875 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -531.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.193240 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -154.570 Base-Backbone interact. energy: 5.616 local terms energy: -135.288381 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -39.710 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -521.518759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.518759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.702678 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -141.454 Base-Backbone interact. energy: 0.015 local terms energy: -139.271030 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -485.982467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.306323 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.606 local terms energy: -132.769432 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -467.658769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252407 (E_RNA) where: Base-Base interactions energy: -345.142 where: short stacking energy: -125.448 Base-Backbone interact. energy: 1.078 local terms energy: -125.187553 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.762253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139233 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.000 local terms energy: -166.738452 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -599.842890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930168 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.405 local terms energy: -156.502989 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -50.114 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -598.214043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583401 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.008 local terms energy: -162.918462 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -541.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.344772 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -151.247 Base-Backbone interact. energy: 2.076 local terms energy: -134.666535 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -41.108 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -572.040165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226721 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.004 local terms energy: -143.651022 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -585.650024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105037 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.003 local terms energy: -157.429137 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -555.863998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266544 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -156.235 Base-Backbone interact. energy: 3.413 local terms energy: -143.234187 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -514.245985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.245985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.306809 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -159.552 Base-Backbone interact. energy: 1.114 local terms energy: -116.053701 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -492.127427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685566 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.388 local terms energy: -134.431281 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -471.635742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016147 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -133.982 Base-Backbone interact. energy: 1.327 local terms energy: -116.703971 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -36.627 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -611.698268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.698268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839985 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.000 local terms energy: -165.486930 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.765 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -605.166221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435262 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.018 local terms energy: -169.734447 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -590.273047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408513 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.004 local terms energy: -143.929862 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920225 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.095 local terms energy: -157.401793 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.484 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -548.347988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.226649 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -157.734 Base-Backbone interact. energy: -1.714 local terms energy: -138.715130 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -566.729043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042891 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.227 local terms energy: -143.610034 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -524.458261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900385 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.268 local terms energy: -126.794404 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -516.131532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.131532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.932494 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -142.737 Base-Backbone interact. energy: 0.960 local terms energy: -136.388912 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -487.949511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285382 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.028 local terms energy: -138.967892 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -476.086455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.086455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983260 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -135.130 Base-Backbone interact. energy: 10.093 local terms energy: -111.704341 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -600.981305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126901 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -162.031781 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.911 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -609.405311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.405311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515427 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.608 local terms energy: -163.731560 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.227 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -589.133619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539553 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.004 local terms energy: -157.963142 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.722 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -591.562956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715340 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -153.889773 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.449 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -575.476275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925417 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.041 local terms energy: -158.532526 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -537.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846437 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -149.661 Base-Backbone interact. energy: 1.808 local terms energy: -146.136332 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -521.853192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260289 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -139.542 Base-Backbone interact. energy: 4.144 local terms energy: -135.368278 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -40.920 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -530.120023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.521530 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -147.698 Base-Backbone interact. energy: -1.955 local terms energy: -132.443505 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -480.526994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.526994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.032714 (E_RNA) where: Base-Base interactions energy: -351.325 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.989 local terms energy: -130.719127 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -476.590104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.590104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.934544 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -128.563 Base-Backbone interact. energy: 0.096 local terms energy: -140.727741 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.755006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970580 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.088 local terms energy: -159.751377 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.337 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -602.592174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879350 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.001 local terms energy: -162.285541 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -589.954617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468031 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.000 local terms energy: -158.631941 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.445 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: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -589.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427264 (E_RNA) where: Base-Base interactions energy: -432.789 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.023 local terms energy: -157.615455 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -46.810 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: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -585.339782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497925 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.001 local terms energy: -152.658424 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -532.556533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295106 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -142.707 Base-Backbone interact. energy: 0.297 local terms energy: -136.892403 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -37.446 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -540.450871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792270 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.503 local terms energy: -151.191773 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -524.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.263259 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -147.339 Base-Backbone interact. energy: -1.078 local terms energy: -120.793958 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -38.849 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -509.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896055 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -145.361 Base-Backbone interact. energy: 1.661 local terms energy: -131.749288 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -468.340532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.340532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.381179 (E_RNA) where: Base-Base interactions energy: -354.343 where: short stacking energy: -134.849 Base-Backbone interact. energy: 0.696 local terms energy: -118.734362 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -609.426345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.426345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630774 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.001 local terms energy: -166.962070 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -603.300822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399952 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.001 local terms energy: -163.113274 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.053127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265645 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -168.140665 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -579.613269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.613269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639974 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.006 local terms energy: -146.142702 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -585.096985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506070 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.527 local terms energy: -158.761596 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -534.065200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.836512 (E_RNA) where: Base-Base interactions energy: -392.590 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.278 local terms energy: -141.968883 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -41.353 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -532.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178780 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -152.461 Base-Backbone interact. energy: -2.009 local terms energy: -128.857062 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -540.032505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793040 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -155.015 Base-Backbone interact. energy: 0.898 local terms energy: -128.164517 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -517.299335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470477 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.357 local terms energy: -131.810881 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -464.460452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.460452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.816836 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -121.258 Base-Backbone interact. energy: 0.604 local terms energy: -136.208418 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -608.141165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304946 (E_RNA) where: Base-Base interactions energy: -452.754 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.001 local terms energy: -155.549600 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.708 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: 107 Temperature: 0.950000 Total energy: -605.381087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830883 (E_RNA) where: Base-Base interactions energy: -449.285 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.001 local terms energy: -156.544867 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.294 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -589.169804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679320 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.010 local terms energy: -160.042199 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.095483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539468 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -158.483443 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -583.244581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345340 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.037 local terms energy: -154.863676 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.802 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -539.814003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.391448 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.252 local terms energy: -136.797654 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.052048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.052048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.946546 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -148.937 Base-Backbone interact. energy: -1.248 local terms energy: -142.089116 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.630 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -529.953810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479635 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -147.980 Base-Backbone interact. energy: 1.039 local terms energy: -138.476192 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -40.003 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -501.232027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752160 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -137.204 Base-Backbone interact. energy: 2.871 local terms energy: -128.246838 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -473.237622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.237622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649866 (E_RNA) where: Base-Base interactions energy: -345.317 where: short stacking energy: -120.547 Base-Backbone interact. energy: 4.920 local terms energy: -134.252292 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.174 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.940040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.940040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181331 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.005 local terms energy: -172.669090 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -599.211078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286715 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.000 local terms energy: -157.784854 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.565 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: 108 Temperature: 1.000000 Total energy: -586.456755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.543379 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -155.427327 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -594.092134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469244 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.167 local terms energy: -163.120707 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.206 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -533.504823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.276580 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -154.294 Base-Backbone interact. energy: 0.975 local terms energy: -133.667733 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -572.541962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646799 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.001 local terms energy: -148.652023 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -533.616474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.976234 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.406 local terms energy: -141.535970 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -504.845643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.845643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815306 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.420 local terms energy: -121.611241 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -35.539 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -527.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045471 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -147.052 Base-Backbone interact. energy: 0.182 local terms energy: -143.815824 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -43.007 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -477.108117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307549 (E_RNA) where: Base-Base interactions energy: -351.047 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.730 local terms energy: -128.529919 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -603.087312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.195041 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.157 local terms energy: -163.614272 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.887238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.887238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941701 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.010 local terms energy: -161.353302 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.033 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.910698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120273 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.156 local terms energy: -162.669316 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.515 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -593.485840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634971 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.894696 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -534.767685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155900 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -147.771 Base-Backbone interact. energy: -1.104 local terms energy: -135.013257 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -36.501 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -552.975221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336958 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -152.273 Base-Backbone interact. energy: 0.672 local terms energy: -148.808193 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -40.648 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -568.352341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.834884 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.006 local terms energy: -150.658002 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.003 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -512.601304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.843440 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.477 local terms energy: -126.823288 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -513.958339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.958339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.353643 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -136.105 Base-Backbone interact. energy: 0.049 local terms energy: -134.335906 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 2.395 (S_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: 109 Temperature: 1.350000 Total energy: -472.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.829803 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.135 local terms energy: -114.294153 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.474935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.474935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757538 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.043 local terms energy: -168.934794 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -594.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683241 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.123 local terms energy: -165.589403 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.401 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -603.849900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.142458 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -165.680681 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.116 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -589.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153763 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.000 local terms energy: -144.940241 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -553.433806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.433806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118493 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.632 local terms energy: -143.587415 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.708 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -518.791839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485295 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.089 local terms energy: -133.300586 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -558.580039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087815 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.001 local terms energy: -146.507471 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -522.633062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974595 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.395 local terms energy: -127.586408 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -515.043530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.043530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377307 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -149.042 Base-Backbone interact. energy: 1.924 local terms energy: -135.801093 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -474.305457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.305457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.980386 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.289 local terms energy: -116.084702 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.635988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641827 (E_RNA) where: Base-Base interactions energy: -445.802 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.360 local terms energy: -159.981945 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -611.561975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.561975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698440 (E_RNA) where: Base-Base interactions energy: -451.681 where: short stacking energy: -178.979 Base-Backbone interact. energy: -0.006 local terms energy: -160.011833 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.078945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274954 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.162 local terms energy: -161.213716 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -589.703329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904745 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.003 local terms energy: -146.796916 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -552.387469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.916276 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -159.161 Base-Backbone interact. energy: 1.119 local terms energy: -143.424157 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -571.333811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153350 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -160.265 Base-Backbone interact. energy: 0.848 local terms energy: -154.679439 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -513.421710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.421710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.997101 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.267 local terms energy: -135.107579 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -524.923808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518420 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -142.785 Base-Backbone interact. energy: 5.252 local terms energy: -144.636127 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -507.234852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.234852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.064279 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.174 local terms energy: -127.688188 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -493.971292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.971292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375382 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -144.327 Base-Backbone interact. energy: 2.598 local terms energy: -127.536347 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.785680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.946503 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.000 local terms energy: -165.861155 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.850 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: 112 Temperature: 0.950000 Total energy: -596.855132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283773 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.003 local terms energy: -163.805561 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.240 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164723 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.002 local terms energy: -164.463442 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -47.345 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -587.872816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129492 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.191473 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -572.162571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408893 (E_RNA) where: Base-Base interactions energy: -426.388 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.003 local terms energy: -146.017925 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -49.516 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -545.465896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.025818 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -145.373 Base-Backbone interact. energy: 1.343 local terms energy: -150.131539 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.137679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.137679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323273 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.517 local terms energy: -134.582362 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -512.105041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.105041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459833 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.292 local terms energy: -131.626871 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -37.326 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -498.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567181 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -143.891 Base-Backbone interact. energy: 2.791 local terms energy: -142.253534 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -480.416281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.416281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167154 (E_RNA) where: Base-Base interactions energy: -358.945 where: short stacking energy: -135.138 Base-Backbone interact. energy: 0.660 local terms energy: -124.882364 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -602.242239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380586 (E_RNA) where: Base-Base interactions energy: -443.391 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.044 local terms energy: -158.946168 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -595.186307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283346 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -164.419 Base-Backbone interact. energy: 0.755 local terms energy: -156.463688 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.420008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092242 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.002 local terms energy: -160.525654 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.563 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: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -594.096368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382185 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.165 local terms energy: -164.013726 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.045 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -570.028212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768269 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.004 local terms energy: -152.119602 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -542.722278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.495482 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.907 local terms energy: -142.690222 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -537.697508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.697508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.677169 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.865 local terms energy: -144.753973 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -501.393378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.240778 (E_RNA) where: Base-Base interactions energy: -368.558 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.562 local terms energy: -135.120250 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -480.156582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.156582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731506 (E_RNA) where: Base-Base interactions energy: -360.711 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.562 local terms energy: -120.457832 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -37.113 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -489.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499145 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -138.609 Base-Backbone interact. energy: 0.910 local terms energy: -123.380385 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -605.326153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.326153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573415 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.048 local terms energy: -161.602157 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -53.052 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -603.315885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440260 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.004 local terms energy: -163.118486 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -590.618610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.618610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618682 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.042 local terms energy: -150.129023 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.696 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: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.346449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819495 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.859648 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.604 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -573.723611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957137 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -146.552112 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -544.962805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.672775 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -148.615 Base-Backbone interact. energy: 1.953 local terms energy: -143.712641 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -506.869558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473971 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -140.265 Base-Backbone interact. energy: 0.388 local terms energy: -138.828787 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -511.115799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.115799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368342 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -146.435 Base-Backbone interact. energy: 0.452 local terms energy: -136.620672 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -510.551725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.551725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.142497 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -134.134 Base-Backbone interact. energy: 0.368 local terms energy: -134.425763 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -492.233357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.233357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110909 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.122 local terms energy: -118.971211 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -37.270 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -607.747455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030271 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.129 local terms energy: -162.580833 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -593.478518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507362 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.000 local terms energy: -152.468957 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.051 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -596.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565820 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.144 local terms energy: -162.919356 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -586.976563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253221 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.122 local terms energy: -152.769502 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.766 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: 115 Temperature: 1.100000 Total energy: -580.227979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706849 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.160 local terms energy: -158.676878 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -545.414310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434416 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -153.140 Base-Backbone interact. energy: -1.393 local terms energy: -138.743247 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -502.951036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.839673 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -147.982 Base-Backbone interact. energy: 0.702 local terms energy: -123.151565 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -507.745681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.745681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519361 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -138.703 Base-Backbone interact. energy: 1.624 local terms energy: -131.758324 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -510.015460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.262597 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.036 local terms energy: -134.804149 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -491.603291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.603291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.103206 (E_RNA) where: Base-Base interactions energy: -351.116 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.333 local terms energy: -141.654332 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -608.709150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.709150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013524 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.000 local terms energy: -169.430870 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.498035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666325 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.575 local terms energy: -160.918548 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.571 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -597.414690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720352 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -163.009804 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -604.635013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659826 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.124 local terms energy: -165.186359 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -586.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021398 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.001 local terms energy: -156.560111 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -548.473121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831315 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.842 local terms energy: -141.457970 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -519.266788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.266788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.309023 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -147.580 Base-Backbone interact. energy: 0.341 local terms energy: -140.596380 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -512.945922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402574 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.173 local terms energy: -132.947077 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -510.488307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.488307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.947868 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.499 local terms energy: -129.931204 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -40.200 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -480.125095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.125095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.588525 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.157 local terms energy: -117.887741 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -612.143684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.360045 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.006 local terms energy: -168.615361 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.592 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -607.531992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.777183 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.003 local terms energy: -165.220172 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -584.209701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512841 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -157.837503 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.250 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -601.507719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946290 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.157 local terms energy: -164.679681 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -594.568451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870634 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.160 local terms energy: -157.837114 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -524.902333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630179 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.044 local terms energy: -136.949008 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -539.312552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.312552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587372 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -151.636 Base-Backbone interact. energy: 0.410 local terms energy: -133.332148 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.275 (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: 117 Temperature: 1.250000 Total energy: -516.779859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.779859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208628 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.097 local terms energy: -123.348749 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -502.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.815278 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -140.944 Base-Backbone interact. energy: -1.598 local terms energy: -130.587082 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.498 (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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -475.387761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.387761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.706322 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -135.520 Base-Backbone interact. energy: 1.280 local terms energy: -120.476612 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492579 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.123 local terms energy: -165.094530 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.727712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750235 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.505535 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -48.126 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.718876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074516 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.000 local terms energy: -155.543155 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.257 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -593.502816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744149 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.001 local terms energy: -159.508200 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -53.302 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: 118 Temperature: 1.100000 Total energy: -584.803478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449300 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.003 local terms energy: -156.294508 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.858576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645941 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -149.923 Base-Backbone interact. energy: 0.706 local terms energy: -137.955753 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -535.116161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600774 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.387 local terms energy: -137.536239 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -520.534048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512098 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -145.630 Base-Backbone interact. energy: 0.006 local terms energy: -140.859608 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -487.439489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.228221 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.738 local terms energy: -113.199397 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -35.854 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -490.560323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360243 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -139.008 Base-Backbone interact. energy: 0.296 local terms energy: -117.525913 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -35.448 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.471827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563242 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.001 local terms energy: -168.435090 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -611.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795854 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.000 local terms energy: -174.230742 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -599.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361392 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.002 local terms energy: -165.983786 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -597.539775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.692363 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.331657 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -587.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208933 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.001 local terms energy: -152.803820 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -541.243360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894484 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.988 local terms energy: -136.240593 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -505.061587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430592 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.042 local terms energy: -127.658729 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -506.818029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.818029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.900437 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -138.339 Base-Backbone interact. energy: 1.813 local terms energy: -132.471625 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -39.158 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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -503.302373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.302373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.301240 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.085 local terms energy: -130.411961 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -483.005741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065625 (E_RNA) where: Base-Base interactions energy: -371.410 where: short stacking energy: -138.931 Base-Backbone interact. energy: 1.653 local terms energy: -116.308618 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.897700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176068 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.000 local terms energy: -166.355584 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -603.143018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471387 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.002 local terms energy: -164.746418 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929008 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.284 local terms energy: -164.261536 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -588.245816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552849 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -150.833970 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -572.299267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743305 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.002 local terms energy: -151.730870 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -532.385658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744368 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -151.906 Base-Backbone interact. energy: 0.110 local terms energy: -131.083767 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -503.692413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127880 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -145.319 Base-Backbone interact. energy: 2.623 local terms energy: -126.979213 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -502.121684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.121684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.005271 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.980 local terms energy: -123.990007 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -533.696191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317421 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.182 local terms energy: -135.850879 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -490.010436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371089 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.313 local terms energy: -127.485809 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -607.849277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.849277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946193 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.008 local terms energy: -164.693001 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.491859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568809 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.001 local terms energy: -160.837928 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -591.751229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021483 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.005 local terms energy: -160.748566 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -582.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172586 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.122 local terms energy: -154.211288 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -47.944 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -591.456847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928487 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.006 local terms energy: -153.838744 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -545.505895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465252 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -150.089 Base-Backbone interact. energy: -1.330 local terms energy: -138.719815 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -523.135760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.135760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.472314 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -146.412 Base-Backbone interact. energy: 0.236 local terms energy: -140.206784 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -529.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.516579 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -151.043 Base-Backbone interact. energy: 0.369 local terms energy: -133.989424 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -502.426349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.426349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.742830 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -139.950 Base-Backbone interact. energy: 0.523 local terms energy: -124.209282 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -495.990372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.990372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600638 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -139.200 Base-Backbone interact. energy: 1.230 local terms energy: -136.062596 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.918247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155497 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.002 local terms energy: -168.879332 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -598.853997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.853997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.162627 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.697 local terms energy: -162.449596 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -587.551102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970344 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.012 local terms energy: -162.616779 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -583.715010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476743 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.957177 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.721 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -553.724891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209199 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -154.060 Base-Backbone interact. energy: 1.900 local terms energy: -152.664579 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -574.010311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065979 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.310 local terms energy: -152.580142 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -47.953 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -542.928706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.928706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272921 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -154.221 Base-Backbone interact. energy: 2.508 local terms energy: -139.794119 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -38.959 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -505.600687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.540938 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.199 local terms energy: -117.336171 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -494.912195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838624 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -142.405 Base-Backbone interact. energy: 0.935 local terms energy: -120.886221 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -499.921297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570865 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -136.050 Base-Backbone interact. energy: 0.675 local terms energy: -126.811314 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.130 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: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -612.752680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.100591 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.001 local terms energy: -173.492171 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -599.885216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309390 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.001 local terms energy: -157.318435 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -594.000583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.247190 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.001 local terms energy: -153.835441 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.560751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026963 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.000 local terms energy: -157.457018 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -550.096124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086161 (E_RNA) where: Base-Base interactions energy: -411.348 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.191 local terms energy: -140.446150 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -569.917525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523231 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.486 local terms energy: -146.177969 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -539.255748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.255748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.949927 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -155.727 Base-Backbone interact. energy: 4.532 local terms energy: -139.680345 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -511.389049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479266 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -148.634 Base-Backbone interact. energy: 5.773 local terms energy: -136.248787 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -40.629 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: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -483.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.385682 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -141.509 Base-Backbone interact. energy: 2.419 local terms energy: -133.597584 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -468.356846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.356846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349978 (E_RNA) where: Base-Base interactions energy: -339.008 where: short stacking energy: -128.051 Base-Backbone interact. energy: -0.670 local terms energy: -130.672324 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 1.993 (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: 124 Temperature: 0.900000 Total energy: -605.618192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872880 (E_RNA) where: Base-Base interactions energy: -447.447 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -158.424895 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.792468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.792468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309618 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.045 local terms energy: -161.813615 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -591.278919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801028 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.000 local terms energy: -161.258644 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -48.134 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.141955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303193 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.128 local terms energy: -154.854569 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.381 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: 124 Temperature: 1.100000 Total energy: -585.286108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735605 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.128 local terms energy: -158.315147 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -526.749540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.749540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472385 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -144.897 Base-Backbone interact. energy: 0.546 local terms energy: -135.125158 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -515.829047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287302 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.067 local terms energy: -132.152126 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -531.023205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566606 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -150.603 Base-Backbone interact. energy: 1.979 local terms energy: -138.321344 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -479.190342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058420 (E_RNA) where: Base-Base interactions energy: -360.621 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.063 local terms energy: -120.374759 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.868 (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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -462.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.130244 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.059 local terms energy: -133.384550 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -602.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223211 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.000 local terms energy: -161.665862 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -589.769512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163809 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -165.803 Base-Backbone interact. energy: 1.907 local terms energy: -161.267822 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -601.237505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447725 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.001 local terms energy: -160.433850 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -585.891185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367926 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.913309 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.685 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.485608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915993 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.042 local terms energy: -158.389513 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -532.851811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.851811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573666 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -150.776 Base-Backbone interact. energy: 4.811 local terms energy: -136.986232 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -41.153 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -517.154098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.154098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.583844 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -149.493 Base-Backbone interact. energy: 2.761 local terms energy: -135.294108 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -492.562936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752805 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.996 local terms energy: -136.496338 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -37.847 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -516.719482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.719482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.512630 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -141.097 Base-Backbone interact. energy: 0.823 local terms energy: -141.077528 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.860 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -474.703564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.196126 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.397 local terms energy: -125.671909 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.493 (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: 126 Temperature: 0.900000 Total energy: -605.196310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.196310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417936 (E_RNA) where: Base-Base interactions energy: -445.192 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.001 local terms energy: -160.225411 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.968065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253720 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.017 local terms energy: -172.348857 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.159 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -598.472671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089639 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -166.285506 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -591.570151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776302 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -148.606996 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -581.648165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.648165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216878 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -149.311788 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.422 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -550.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048263 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -153.488 Base-Backbone interact. energy: 1.277 local terms energy: -159.038422 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -502.174629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.174629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.155804 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.674 local terms energy: -130.916074 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 1.981 (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: 126 Temperature: 1.250000 Total energy: -516.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.996229 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.315 local terms energy: -127.491858 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -476.243624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474217 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -131.027 Base-Backbone interact. energy: -1.639 local terms energy: -123.445201 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -513.091009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.208837 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -138.770 Base-Backbone interact. energy: 1.845 local terms energy: -126.460756 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.734 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: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.858958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.037802 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.729 local terms energy: -170.016413 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -47.563 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.922472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292541 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.239 local terms energy: -162.542322 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.836984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067038 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.096 local terms energy: -160.180322 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.552 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: 127 Temperature: 1.050000 Total energy: -589.481283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.686790 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.197 local terms energy: -157.171645 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -594.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159031 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.229 local terms energy: -158.445359 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -545.668875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.529617 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -152.520 Base-Backbone interact. energy: -1.949 local terms energy: -144.358723 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -524.693081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.296920 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -140.719 Base-Backbone interact. energy: 0.686 local terms energy: -143.685885 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -506.222620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.222620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111310 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -146.154 Base-Backbone interact. energy: 5.843 local terms energy: -136.384468 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.692 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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -492.013345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.013345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892242 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -135.544 Base-Backbone interact. energy: 0.964 local terms energy: -119.634840 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -494.304608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.304608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856988 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -136.637 Base-Backbone interact. energy: 6.457 local terms energy: -111.760904 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -608.216044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.216044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.513910 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.486 local terms energy: -170.467559 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -605.712359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781488 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -163.078923 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.031 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.414760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432392 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.001 local terms energy: -156.574607 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -572.265300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433561 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.003 local terms energy: -141.643508 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -572.048742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330597 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -157.468 Base-Backbone interact. energy: 0.241 local terms energy: -151.912239 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.407 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: 128 Temperature: 1.150000 Total energy: -542.099912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.099912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.500229 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -149.733 Base-Backbone interact. energy: 2.770 local terms energy: -148.400065 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -524.067931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.067931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508536 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -139.983 Base-Backbone interact. energy: 0.440 local terms energy: -135.336442 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -520.157576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792628 (E_RNA) where: Base-Base interactions energy: -392.865 where: short stacking energy: -144.898 Base-Backbone interact. energy: 6.270 local terms energy: -134.197850 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.379 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -499.887313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.887313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.516845 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.081 local terms energy: -131.571319 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -471.007701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.007701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.756077 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -135.227 Base-Backbone interact. energy: 0.874 local terms energy: -125.314010 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.608690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.608690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.785059 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -177.848142 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.967203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252767 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.049 local terms energy: -168.934275 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.522 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -590.761554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337816 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.183 local terms energy: -159.755485 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -574.814148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082377 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.617 local terms energy: -150.892880 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -47.033 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -586.221935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.221935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370579 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.002 local terms energy: -149.743059 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -48.126 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -519.482776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416522 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -142.448 Base-Backbone interact. energy: 1.456 local terms energy: -139.102608 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -39.951 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -538.103099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858682 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.928 local terms energy: -140.271706 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -521.467018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.057816 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.307 local terms energy: -132.714361 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -499.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.878924 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -136.741 Base-Backbone interact. energy: 0.837 local terms energy: -131.660857 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.306 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -466.319201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.319201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319595 (E_RNA) where: Base-Base interactions energy: -352.108 where: short stacking energy: -129.821 Base-Backbone interact. energy: 6.110 local terms energy: -122.321910 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533443 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.001 local terms energy: -168.184706 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -51.507 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: 130 Temperature: 0.950000 Total energy: -616.025914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.025914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.071322 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.002 local terms energy: -172.903656 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -591.940146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329734 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.161 local terms energy: -160.465492 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.293 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -565.341919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442289 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.019 local terms energy: -135.012250 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.422 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -518.615770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.107764 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.395 local terms energy: -139.913318 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -578.625996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068559 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.720959 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -537.127423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813246 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -149.656 Base-Backbone interact. energy: 0.112 local terms energy: -141.994038 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -506.540600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.741683 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -145.261 Base-Backbone interact. energy: 0.129 local terms energy: -135.179683 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -38.894 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -511.097068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.097068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046208 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.501 local terms energy: -122.555143 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -498.792290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581165 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.227 local terms energy: -131.893770 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.371397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517448 (E_RNA) where: Base-Base interactions energy: -448.037 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.000 local terms energy: -158.480218 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.107 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: 131 Temperature: 0.950000 Total energy: -603.992009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092887 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.000 local terms energy: -164.351005 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.450 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425527 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.000 local terms energy: -159.352803 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -569.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.683662 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.159 local terms energy: -150.109357 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -517.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.221215 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -141.097 Base-Backbone interact. energy: 0.258 local terms energy: -135.224363 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -40.045 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: 131 Temperature: 1.150000 Total energy: -575.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687146 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.004 local terms energy: -146.089799 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -533.164984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.164984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.309574 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -147.099 Base-Backbone interact. energy: 0.746 local terms energy: -145.716005 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -492.910144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641653 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.306 local terms energy: -129.473983 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -503.517358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.517358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766948 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -141.007 Base-Backbone interact. energy: 2.149 local terms energy: -116.837531 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -485.189442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.189442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.142686 (E_RNA) where: Base-Base interactions energy: -359.888 where: short stacking energy: -134.100 Base-Backbone interact. energy: -0.190 local terms energy: -126.065013 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.627 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.007066 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.000 local terms energy: -174.288804 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.495 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.980755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118425 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.122 local terms energy: -161.562386 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.522 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -588.882883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071891 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.010 local terms energy: -156.601343 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.871 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -597.352138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682487 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.000 local terms energy: -163.611106 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.157 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -581.166180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689514 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.252 local terms energy: -154.436287 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -518.956904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652394 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -152.102 Base-Backbone interact. energy: 1.081 local terms energy: -120.003493 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -536.685090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.685090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559909 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -149.678 Base-Backbone interact. energy: -1.087 local terms energy: -142.212199 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -507.188762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491930 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.268 local terms energy: -131.337593 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 5.303 (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: 132 Temperature: 1.300000 Total energy: -495.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140899 (E_RNA) where: Base-Base interactions energy: -367.605 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.209 local terms energy: -128.326886 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -35.801 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -503.277020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.277020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.264931 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.342 local terms energy: -137.815118 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.134995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379975 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.000 local terms energy: -160.209012 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.706 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.242886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459763 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.157 local terms energy: -163.375354 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.483 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -592.084609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341901 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.041 local terms energy: -166.629668 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.160707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328586 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.000 local terms energy: -157.399937 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -573.220455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486788 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.401 local terms energy: -139.007524 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -536.267240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054725 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -152.104 Base-Backbone interact. energy: -1.011 local terms energy: -141.014557 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -519.336045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.336045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.004425 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -143.211 Base-Backbone interact. energy: 2.266 local terms energy: -140.923430 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -503.669953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.511685 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -147.338 Base-Backbone interact. energy: 0.788 local terms energy: -130.603906 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -490.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.929243 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -143.724 Base-Backbone interact. energy: 1.511 local terms energy: -127.730644 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -494.210339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.292163 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.022 local terms energy: -130.334560 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -613.911164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071541 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.000 local terms energy: -173.997618 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -595.320539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547727 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.000 local terms energy: -164.145116 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -584.296803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583561 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -157.420587 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.191 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -595.459155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791058 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -165.669 Base-Backbone interact. energy: 0.238 local terms energy: -158.170521 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.416 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: 134 Temperature: 1.100000 Total energy: -577.494486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675987 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -151.898136 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -549.464236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979166 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -154.375 Base-Backbone interact. energy: 0.711 local terms energy: -142.921593 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -516.588171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.588171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.310909 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -149.705 Base-Backbone interact. energy: 2.722 local terms energy: -124.885640 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -525.967896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.967896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.935558 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -142.091 Base-Backbone interact. energy: 0.354 local terms energy: -138.076266 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -487.138931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467146 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -133.464 Base-Backbone interact. energy: 0.155 local terms energy: -124.550432 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -36.313 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -471.384944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.384944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.614622 (E_RNA) where: Base-Base interactions energy: -361.616 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.264 local terms energy: -111.734794 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.006572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109624 (E_RNA) where: Base-Base interactions energy: -449.489 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.000 local terms energy: -162.620693 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -597.475401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754567 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.002 local terms energy: -157.720972 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.957 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -593.095868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375661 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.003 local terms energy: -159.949780 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.643 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -589.262278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415806 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.039 local terms energy: -155.621809 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -579.454943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205102 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.007 local terms energy: -148.423784 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -499.700423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.700423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415970 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.588 local terms energy: -142.408097 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 6.716 (S_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: 135 Temperature: 1.200000 Total energy: -527.722907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.722907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504335 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -152.169 Base-Backbone interact. energy: 2.568 local terms energy: -144.859483 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -495.972425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.972425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.785977 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.068 local terms energy: -123.212333 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -509.487970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078367 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -144.789 Base-Backbone interact. energy: 3.144 local terms energy: -130.796687 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -464.182367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.182367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.999397 (E_RNA) where: Base-Base interactions energy: -349.499 where: short stacking energy: -124.303 Base-Backbone interact. energy: 0.361 local terms energy: -116.862039 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 1.817 (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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.730438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080298 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.001 local terms energy: -172.818893 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -599.313482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531985 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.599753 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -590.270398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511135 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.004 local terms energy: -159.834380 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.896 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: -598.612543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949480 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.003 local terms energy: -166.615462 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.204322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.720962 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.125 local terms energy: -156.619698 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -510.215314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.612032 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -146.827 Base-Backbone interact. energy: 1.320 local terms energy: -128.883081 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -507.747409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.555731 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -138.593 Base-Backbone interact. energy: 3.204 local terms energy: -134.104264 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.886 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -531.790018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.813123 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -155.859 Base-Backbone interact. energy: 4.442 local terms energy: -135.217754 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -507.142785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.142785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817396 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.081 local terms energy: -134.093143 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -480.057651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.057651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.815996 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.465 local terms energy: -123.603637 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.763798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897452 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -175.786546 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -609.821788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233287 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.010 local terms energy: -172.627498 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.064237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.064237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224212 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.002 local terms energy: -156.128143 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.723 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: 137 Temperature: 1.050000 Total energy: -591.710942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859625 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.001 local terms energy: -158.280923 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.342752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856461 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.002 local terms energy: -144.080799 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -533.094263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790720 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -143.208 Base-Backbone interact. energy: 2.530 local terms energy: -138.283057 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -498.154749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.154749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620257 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.072 local terms energy: -130.480399 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -536.929211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423832 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -153.367 Base-Backbone interact. energy: 1.904 local terms energy: -140.816962 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -42.352 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -484.870831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.974600 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -135.097 Base-Backbone interact. energy: 9.140 local terms energy: -123.505874 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -486.755669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913754 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.284 local terms energy: -124.431553 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.000717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330246 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.000 local terms energy: -159.945095 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490358 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.005 local terms energy: -161.559703 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -601.281651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725176 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.002 local terms energy: -163.258062 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.998 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -591.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030282 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.004 local terms energy: -154.357207 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -583.254696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442028 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.631 local terms energy: -152.967760 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -517.066553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.066553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009316 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.277 local terms energy: -125.693060 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -526.982490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.290648 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.094 local terms energy: -137.688530 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -494.466940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503817 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.529 local terms energy: -130.943824 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.307712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324360 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.737 local terms energy: -127.891608 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -498.080890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.080890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666237 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.129 local terms energy: -111.942449 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.648 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.737700 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -167.169276 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -609.303376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.303376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507398 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -167.801847 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.803 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -590.579199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205172 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.178 local terms energy: -158.588443 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.437180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657026 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -153.834593 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.226473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917865 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.238 local terms energy: -154.036383 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.130 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -531.934639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.570534 (E_RNA) where: Base-Base interactions energy: -383.544 where: short stacking energy: -146.601 Base-Backbone interact. energy: 1.064 local terms energy: -151.257503 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -511.996529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778481 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -139.636 Base-Backbone interact. energy: 1.974 local terms energy: -144.821230 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 1.782 (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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -506.347952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.083093 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -139.933 Base-Backbone interact. energy: -1.420 local terms energy: -124.087240 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -469.997593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.997593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.864748 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.062 local terms energy: -126.884476 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -489.871699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418474 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -140.953 Base-Backbone interact. energy: 0.255 local terms energy: -126.136195 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.880625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.111782 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.001 local terms energy: -171.541686 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -605.230049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.230049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285381 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.651023 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -594.576225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758214 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.006 local terms energy: -154.778737 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.828 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -584.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099690 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.321 local terms energy: -149.810582 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -549.976033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419106 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.161 local terms energy: -139.924881 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -578.344407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712207 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.587 local terms energy: -147.696050 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -523.639288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185935 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -145.159 Base-Backbone interact. energy: 0.036 local terms energy: -129.811353 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -505.360332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.360332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655181 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.356 local terms energy: -145.191046 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -516.752066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365751 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.241 local terms energy: -139.308880 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -468.309574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.394141 (E_RNA) where: Base-Base interactions energy: -358.859 where: short stacking energy: -140.647 Base-Backbone interact. energy: 0.179 local terms energy: -112.713755 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -609.531057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.531057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721729 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.156 local terms energy: -169.073329 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.638 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.949764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099980 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.620 local terms energy: -164.376656 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.975 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -596.537429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671768 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.000 local terms energy: -167.041559 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -584.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869969 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.240 local terms energy: -147.793507 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -47.813 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -557.840984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510693 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.271 local terms energy: -145.733427 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -41.729 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: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -578.425588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582060 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.002 local terms energy: -157.938419 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.458 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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -525.054133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.054133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867666 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -149.457 Base-Backbone interact. energy: 4.876 local terms energy: -134.349990 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -516.866138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.641009 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -140.340 Base-Backbone interact. energy: 0.555 local terms energy: -133.776763 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -483.267099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.122910 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -139.768 Base-Backbone interact. energy: 1.250 local terms energy: -121.370003 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -488.380607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.380607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.664357 (E_RNA) where: Base-Base interactions energy: -349.876 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.235 local terms energy: -140.553415 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 2.284 (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: 142 Temperature: 0.900000 Total energy: -603.614425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792705 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.002 local terms energy: -162.858653 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -614.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.749707 (E_RNA) where: Base-Base interactions energy: -446.720 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.445 local terms energy: -167.583865 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -578.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106076 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.826 local terms energy: -149.925756 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.840 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -576.677454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132924 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.290 local terms energy: -156.134755 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.955 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -571.012433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846346 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.202 local terms energy: -140.924520 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.721636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.721636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674318 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.468 local terms energy: -137.842732 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -530.051856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.051856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166792 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -149.087 Base-Backbone interact. energy: 0.592 local terms energy: -140.719177 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -512.743011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.743011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612895 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -141.131 Base-Backbone interact. energy: -1.015 local terms energy: -124.134363 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -496.017508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.017508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540630 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.713 local terms energy: -123.969075 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -472.389557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534503 (E_RNA) where: Base-Base interactions energy: -354.546 where: short stacking energy: -128.168 Base-Backbone interact. energy: 0.546 local terms energy: -121.534722 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076832 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.295 local terms energy: -168.783236 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.041 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -605.620020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977696 (E_RNA) where: Base-Base interactions energy: -446.242 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.161 local terms energy: -159.573828 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.741647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.051307 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.002 local terms energy: -157.493704 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.572 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.435179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579570 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.158 local terms energy: -158.011552 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -585.224433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564081 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.001 local terms energy: -155.022848 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.403 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: 143 Temperature: 1.150000 Total energy: -546.313295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642308 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.283 local terms energy: -145.267714 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -39.305 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -520.149952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069116 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -146.208 Base-Backbone interact. energy: 1.648 local terms energy: -126.465790 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -37.211 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: 143 Temperature: 1.250000 Total energy: -520.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147261 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -142.514 Base-Backbone interact. energy: 0.383 local terms energy: -131.769941 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -507.369088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.145692 (E_RNA) where: Base-Base interactions energy: -369.740 where: short stacking energy: -140.871 Base-Backbone interact. energy: 0.357 local terms energy: -139.762520 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -472.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.856588 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -133.593 Base-Backbone interact. energy: 1.168 local terms energy: -120.262250 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 2.772 (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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -615.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.234883 (E_RNA) where: Base-Base interactions energy: -450.521 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.122 local terms energy: -165.591868 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -598.644854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813785 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.157 local terms energy: -156.857834 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.648994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818432 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.001 local terms energy: -150.882850 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -588.755641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972987 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.041 local terms energy: -155.739321 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -583.601792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805999 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.180 local terms energy: -159.944431 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -537.291053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748908 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -152.775 Base-Backbone interact. energy: 0.014 local terms energy: -135.264736 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -529.967970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856715 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.626 local terms energy: -129.176405 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -505.577398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096257 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.655 local terms energy: -126.946441 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -480.427536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.427536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.818254 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.075 local terms energy: -124.521430 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -38.787 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -492.706084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396816 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -137.748 Base-Backbone interact. energy: -0.032 local terms energy: -134.101006 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686417 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.002 local terms energy: -171.749972 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.665851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813252 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -165.999362 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.810010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053249 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.042 local terms energy: -157.389820 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.171581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525622 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.001 local terms energy: -163.773456 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.433 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: 145 Temperature: 1.100000 Total energy: -587.629989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759252 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.002 local terms energy: -159.744926 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.043 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -542.360201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820592 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.851 local terms energy: -139.980778 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -531.042254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.042254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586802 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.820 local terms energy: -138.817315 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -476.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.115634 (E_RNA) where: Base-Base interactions energy: -350.157 where: short stacking energy: -128.022 Base-Backbone interact. energy: 0.786 local terms energy: -129.744331 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -516.111519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.111519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025471 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -142.201 Base-Backbone interact. energy: 3.733 local terms energy: -141.903717 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -525.042448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.042448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.542844 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.423 local terms energy: -136.934464 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -618.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.902814 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -175.520004 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -49.997 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -601.245831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601277 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.165 local terms energy: -158.848867 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -598.408387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.696396 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.280 local terms energy: -166.197354 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -597.828864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104780 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -164.394315 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -603.215100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747807 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.002 local terms energy: -159.304462 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -50.319 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -538.918851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.391287 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -143.108 Base-Backbone interact. energy: 1.498 local terms energy: -133.150406 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -532.250430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.250430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.003405 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.107 local terms energy: -139.750669 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -455.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.631846 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.951 local terms energy: -105.291571 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 5.024 (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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -552.204355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360680 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -153.479 Base-Backbone interact. energy: 0.762 local terms energy: -147.758526 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.116 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -504.854912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.872777 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.372 local terms energy: -140.683968 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -613.615058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.722391 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.123 local terms energy: -162.865710 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.003 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -602.587055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663551 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.211 local terms energy: -164.636552 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.732565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941428 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -153.620815 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -595.453230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815888 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.043 local terms energy: -167.811105 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.925 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -584.655000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974170 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.084 local terms energy: -154.630257 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.386 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -547.342730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676376 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -151.189 Base-Backbone interact. energy: 0.580 local terms energy: -146.095097 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -530.630567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.630567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009071 (E_RNA) where: Base-Base interactions energy: -387.223 where: short stacking energy: -147.630 Base-Backbone interact. energy: 0.478 local terms energy: -144.480641 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -562.207451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741707 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -163.491 Base-Backbone interact. energy: 2.074 local terms energy: -152.033748 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -447.631201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.712151 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -133.472 Base-Backbone interact. energy: 3.271 local terms energy: -128.094575 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -36.076 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -504.485214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181972 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.503 local terms energy: -122.145063 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.513633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675164 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.005 local terms energy: -169.056489 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -612.802237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.802237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896915 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.000 local terms energy: -168.832600 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.824 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -597.112763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269279 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.003 local terms energy: -164.233068 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -583.222926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386256 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.001 local terms energy: -167.770974 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -600.260666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295014 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.000 local terms energy: -159.249006 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -51.563 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -537.261783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450720 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -149.618 Base-Backbone interact. energy: 0.776 local terms energy: -145.153309 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -571.516393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722622 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.795927 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -514.355601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.914082 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -141.000 Base-Backbone interact. energy: 1.168 local terms energy: -137.743414 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -504.344030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243039 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.680 local terms energy: -129.338807 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -456.617454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.617454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.766827 (E_RNA) where: Base-Base interactions energy: -329.672 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.091 local terms energy: -131.003051 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. 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: -610.946898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963691 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.137 local terms energy: -171.107333 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -603.923700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148726 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.158 local terms energy: -160.834757 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -52.339 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -591.973389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.973389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262775 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.000 local terms energy: -166.449586 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -588.716317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.113224 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -153.471730 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.373 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.989433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.989433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323235 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.003 local terms energy: -154.498292 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.017 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -585.322228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438525 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.050 local terms energy: -160.806926 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -52.309 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -537.692147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.270883 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -137.921 Base-Backbone interact. energy: 0.714 local terms energy: -146.186275 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -513.153032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.153032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.162023 (E_RNA) where: Base-Base interactions energy: -373.793 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.536 local terms energy: -139.833678 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -482.082886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.945572 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.056 local terms energy: -122.004942 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -470.211054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.211054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.480772 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.565 local terms energy: -116.565006 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -607.286459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498735 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.244 local terms energy: -172.137081 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216458 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.045 local terms energy: -161.868494 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.521654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631901 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -152.124631 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -593.021368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262134 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.001 local terms energy: -158.031529 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -578.227821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386253 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.282 local terms energy: -156.258675 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -48.470 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -584.283460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763786 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.000 local terms energy: -154.510310 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.282 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -517.125054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.125054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686881 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.543 local terms energy: -127.397118 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -39.388 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -516.584759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144687 (E_RNA) where: Base-Base interactions energy: -386.063 where: short stacking energy: -149.488 Base-Backbone interact. energy: 0.437 local terms energy: -132.191489 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -495.849118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554112 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.040 local terms energy: -135.710104 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -472.158550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.158550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.776770 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -135.753 Base-Backbone interact. energy: 1.721 local terms energy: -122.593449 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -40.162 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: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -600.070755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162797 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.126 local terms energy: -155.821823 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -601.928075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103852 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.001 local terms energy: -169.033873 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -599.601616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856351 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.001 local terms energy: -165.528479 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.911 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -591.221447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515856 (E_RNA) where: Base-Base interactions energy: -434.645 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.869528 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -581.009784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566539 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.023 local terms energy: -148.146002 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -587.511040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590469 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.198 local terms energy: -159.399725 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.496 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -511.820049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.820049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587063 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.564 local terms energy: -132.114102 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -514.226681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717550 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -152.111 Base-Backbone interact. energy: 0.863 local terms energy: -117.935231 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.983386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.983386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.829267 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.025 local terms energy: -122.249650 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -477.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.545290 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.013 local terms energy: -122.953373 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -613.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.359773 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.000 local terms energy: -169.534492 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -53.143 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: 152 Temperature: 0.950000 Total energy: -593.454851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609517 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.004 local terms energy: -161.274865 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.743 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.761062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918391 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.000 local terms energy: -150.838601 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.379 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: 152 Temperature: 1.050000 Total energy: -585.481206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733618 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.002 local terms energy: -151.255457 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.759 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -586.089698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.089698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249778 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -155.910998 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.314 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -586.817322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458161 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.001 local terms energy: -153.310758 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -515.569578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.569578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800188 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.219 local terms energy: -138.711972 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -508.311775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544636 (E_RNA) where: Base-Base interactions energy: -379.042 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.578 local terms energy: -129.924328 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.102 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -492.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.796848 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.263 local terms energy: -116.616313 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.062 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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -505.543922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.543922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.485311 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -151.162 Base-Backbone interact. energy: 1.730 local terms energy: -126.728440 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.166499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412075 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.010 local terms energy: -164.898596 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.925371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075468 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.005 local terms energy: -153.916515 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.670666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.969494 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.000 local terms energy: -155.216353 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.271515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579841 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.121688 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.249 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -592.911265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.911265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266726 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.043 local terms energy: -154.883861 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.318 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: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -577.751605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952597 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.007 local terms energy: -155.496223 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -520.869701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.399802 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -145.343 Base-Backbone interact. energy: 0.215 local terms energy: -123.849305 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -500.268892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.268892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785924 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -145.138 Base-Backbone interact. energy: 2.194 local terms energy: -135.061020 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -501.486763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.486763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906132 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.789 local terms energy: -122.828927 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -500.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060302 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -140.771 Base-Backbone interact. energy: 1.526 local terms energy: -134.538477 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.817127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950852 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.216 local terms energy: -162.582582 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -609.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.201062 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.001 local terms energy: -163.654796 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -604.499713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857980 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.015 local terms energy: -162.919261 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.558315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.558315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965566 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.229313 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.284 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.942099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128131 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.047 local terms energy: -159.431327 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -574.405106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535794 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.003 local terms energy: -147.384130 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -532.865993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271361 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -150.051 Base-Backbone interact. energy: 0.650 local terms energy: -131.552084 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -507.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.846167 (E_RNA) where: Base-Base interactions energy: -392.280 where: short stacking energy: -152.572 Base-Backbone interact. energy: 5.324 local terms energy: -121.889205 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -37.832 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: 154 Temperature: 1.300000 Total energy: -516.751782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.751782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587139 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.274 local terms energy: -124.972734 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -501.543944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.043855 (E_RNA) where: Base-Base interactions energy: -378.904 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.477 local terms energy: -123.662686 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.022261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.375999 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.042 local terms energy: -166.278342 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.684 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -601.508650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793454 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.611 local terms energy: -170.503312 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -594.782070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.842208 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.206 local terms energy: -154.085963 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856613 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.433 local terms energy: -155.084547 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.930 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: 155 Temperature: 1.100000 Total energy: -586.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062145 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.001 local terms energy: -163.945112 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.908 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -570.930625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272242 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.009 local terms energy: -138.899766 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -47.605 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -532.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643042 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.464 local terms energy: -137.994681 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.607 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -521.160082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.160082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.254828 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -147.829 Base-Backbone interact. energy: 0.799 local terms energy: -138.146197 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -489.629982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328264 (E_RNA) where: Base-Base interactions energy: -364.370 where: short stacking energy: -138.807 Base-Backbone interact. energy: 2.447 local terms energy: -130.404983 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -482.786242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.786242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454878 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -135.397 Base-Backbone interact. energy: -0.205 local terms energy: -134.127364 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.966922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.966922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098046 (E_RNA) where: Base-Base interactions energy: -437.158 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -171.938541 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -604.393217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654078 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.001 local terms energy: -163.047538 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -581.367123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455350 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.008 local terms energy: -149.266205 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -591.950278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233408 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.002 local terms energy: -160.622154 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -590.544129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129521 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.009 local terms energy: -163.240183 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -51.676 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -568.581834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656821 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -143.574905 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -517.213104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936174 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -140.689 Base-Backbone interact. energy: -0.273 local terms energy: -133.303033 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 3.723 (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: 156 Temperature: 1.250000 Total energy: -514.507636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419638 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -144.641 Base-Backbone interact. energy: 0.386 local terms energy: -142.047519 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.912 (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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -491.366769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136516 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -139.376 Base-Backbone interact. energy: 0.958 local terms energy: -128.019008 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -481.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.524280 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -137.070 Base-Backbone interact. energy: 2.430 local terms energy: -125.996056 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.793551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.793551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011055 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.537630 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.160375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.308459 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.000 local terms energy: -161.728040 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.030 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176116 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.000 local terms energy: -155.417361 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -51.594 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -596.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144330 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -172.767 Base-Backbone interact. energy: 0.042 local terms energy: -158.998039 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -586.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185080 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.368265 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.347 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -568.847440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274061 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.136 local terms energy: -146.456142 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -48.730 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -525.522500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.323497 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -147.587 Base-Backbone interact. energy: 3.888 local terms energy: -141.321629 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.619 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -515.033530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599954 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -142.083 Base-Backbone interact. energy: 1.556 local terms energy: -124.803533 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -496.088081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.125172 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.120 local terms energy: -123.005693 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -486.420647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.420647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.059698 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -136.693 Base-Backbone interact. energy: 1.216 local terms energy: -126.356721 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.956897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.005870 (E_RNA) where: Base-Base interactions energy: -450.934 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.000 local terms energy: -159.071717 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.617 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -596.971878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166959 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.668609 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.175051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767608 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.879630 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395317 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -160.100341 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -593.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562607 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.825113 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -574.662582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021599 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.001 local terms energy: -150.419367 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -538.435582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365881 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.395 local terms energy: -135.027778 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -526.456143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.456143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254667 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -146.034 Base-Backbone interact. energy: 0.821 local terms energy: -133.180426 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -490.387008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.161454 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -138.349 Base-Backbone interact. energy: 0.199 local terms energy: -121.187809 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -486.576521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181344 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -135.249 Base-Backbone interact. energy: 0.678 local terms energy: -106.951958 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -612.947874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024118 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.000 local terms energy: -165.947244 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -596.812814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.812814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060005 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.520 local terms energy: -164.222407 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -603.550426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733855 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.003 local terms energy: -165.679504 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.592980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720636 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.000 local terms energy: -163.085160 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.598408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.598408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024433 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -146.024679 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -574.898068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.898068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603182 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.004 local terms energy: -160.953590 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -542.040664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.040664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370077 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -153.860 Base-Backbone interact. energy: -1.477 local terms energy: -140.096256 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -540.385389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581002 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -157.484 Base-Backbone interact. energy: 1.146 local terms energy: -137.258553 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.311804 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.264 local terms energy: -133.948145 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -498.220354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.638109 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.067 local terms energy: -127.016785 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -620.124766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.124766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.387249 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.001 local terms energy: -175.084545 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -606.422115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.422115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871795 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.219 local terms energy: -173.428519 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.710 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -604.343751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851876 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.000 local terms energy: -163.940199 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -598.389541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536132 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.158 local terms energy: -163.025622 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.181 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -589.506280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.621280 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.175 local terms energy: -150.997664 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -575.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417734 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.004 local terms energy: -151.264261 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -540.525372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.525372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070431 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -150.460 Base-Backbone interact. energy: 2.315 local terms energy: -144.188681 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -517.948326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.458715 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -151.173 Base-Backbone interact. energy: 4.043 local terms energy: -127.217528 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -495.189318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.189318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.501561 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -138.246 Base-Backbone interact. energy: 0.447 local terms energy: -122.423917 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -483.542684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770905 (E_RNA) where: Base-Base interactions energy: -363.584 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.033 local terms energy: -121.153848 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -613.789409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.789409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.919417 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.239 local terms energy: -166.873770 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500058 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.002 local terms energy: -165.551329 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -608.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151331 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.287 local terms energy: -166.562001 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -590.558213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661039 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.006 local terms energy: -160.640891 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.669 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: 161 Temperature: 1.100000 Total energy: -580.788553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227570 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.002 local terms energy: -162.467304 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -579.050276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.490088 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.124 local terms energy: -148.502862 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -535.159340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360722 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -151.970 Base-Backbone interact. energy: 1.565 local terms energy: -141.768725 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.672 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -509.555564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.555564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.308722 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -144.330 Base-Backbone interact. energy: 1.941 local terms energy: -124.273295 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -518.454239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.325921 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -148.302 Base-Backbone interact. energy: 0.344 local terms energy: -121.729220 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148538 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.097 local terms energy: -115.193038 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -603.227484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521242 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.002 local terms energy: -161.557708 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -51.427 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.957100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455265 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.151130 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -597.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074275 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.000 local terms energy: -166.474689 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -594.446407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742005 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.001 local terms energy: -158.967662 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -49.532 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -590.775974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100322 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.000 local terms energy: -151.601544 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -569.254467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793727 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.001 local terms energy: -148.986396 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -518.723448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.723448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361609 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.546 local terms energy: -135.195290 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -39.406 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -524.209541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627636 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -145.245 Base-Backbone interact. energy: 0.898 local terms energy: -142.843187 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -518.047732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.047732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.440345 (E_RNA) where: Base-Base interactions energy: -391.552 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.677 local terms energy: -128.176879 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -487.795829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.795829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787376 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.205 local terms energy: -123.194106 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.241183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324754 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.001 local terms energy: -164.708787 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.340178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725867 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.213 local terms energy: -156.008991 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.103251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251769 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -155.873690 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -588.707026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041482 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.001 local terms energy: -155.219297 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.996276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417390 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -151.612139 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -570.136675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274092 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.004 local terms energy: -140.684295 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -506.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167012 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.153 local terms energy: -136.217636 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.518 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -508.108854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433498 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -146.361 Base-Backbone interact. energy: 1.693 local terms energy: -128.508464 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -509.909466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.909466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389160 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.766 local terms energy: -121.169913 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.599 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: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -487.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.951166 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -135.005 Base-Backbone interact. energy: 0.531 local terms energy: -126.428366 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.930624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.930624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.124566 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.000 local terms energy: -169.145253 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -603.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294576 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.009 local terms energy: -164.907376 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.372942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.553797 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.004 local terms energy: -152.200924 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -594.033103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327174 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -161.621216 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -578.780631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834555 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.002 local terms energy: -147.696771 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.951 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: 164 Temperature: 1.150000 Total energy: -563.614723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.614723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963346 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.001 local terms energy: -150.301716 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -519.055253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442741 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -148.301 Base-Backbone interact. energy: 0.241 local terms energy: -124.979267 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -500.541932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.541932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.469165 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -142.103 Base-Backbone interact. energy: 1.155 local terms energy: -128.136035 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 2.927 (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: 164 Temperature: 1.300000 Total energy: -498.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.514345 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -143.687 Base-Backbone interact. energy: 4.847 local terms energy: -126.688156 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -509.895809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.895809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.175261 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -148.770 Base-Backbone interact. energy: 1.528 local terms energy: -118.962605 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -38.169 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.685405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.201020 (E_RNA) where: Base-Base interactions energy: -443.265 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.279 local terms energy: -165.656328 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -603.674477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977249 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.001 local terms energy: -169.468799 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -595.164074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.164074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392133 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.320 local terms energy: -163.191864 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.424 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.999792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376231 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.043 local terms energy: -141.131856 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -586.485424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700295 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.122 local terms energy: -156.749489 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.720 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -579.455602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733821 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.008 local terms energy: -154.877937 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -529.531294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235643 (E_RNA) where: Base-Base interactions energy: -394.310 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.746 local terms energy: -135.440320 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -502.303792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.303792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382659 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.876 local terms energy: -121.636569 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.327239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.327239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839234 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -137.442 Base-Backbone interact. energy: 0.062 local terms energy: -126.518741 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -502.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.491497 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -149.469 Base-Backbone interact. energy: 2.823 local terms energy: -123.634952 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.507827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.507827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806968 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.007 local terms energy: -168.786458 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -607.033340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245553 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -169.159 Base-Backbone interact. energy: 0.739 local terms energy: -167.824035 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -588.595710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968216 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.002 local terms energy: -155.575192 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.358949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565278 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.041 local terms energy: -150.686181 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -586.433744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890404 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.615579 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.278 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -568.910008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117918 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.002 local terms energy: -140.054117 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -49.765 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: 166 Temperature: 1.200000 Total energy: -540.646163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307166 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.356 local terms energy: -140.706026 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -40.700 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.033375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543384 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.851 local terms energy: -136.411614 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -500.794722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661911 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -148.357 Base-Backbone interact. energy: 4.073 local terms energy: -117.467057 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -37.528 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -495.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.682378 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -144.369 Base-Backbone interact. energy: -1.137 local terms energy: -127.355612 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.009616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.009616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268533 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.001 local terms energy: -165.020936 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -598.481140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016185 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.001 local terms energy: -159.568497 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -593.959018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179689 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.000 local terms energy: -160.495930 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.839102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228010 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -152.054421 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -569.314114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185514 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.001 local terms energy: -153.136512 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -577.476850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144596 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.000 local terms energy: -152.401561 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -536.164795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.553973 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.419 local terms energy: -143.435632 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -38.220 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -512.117371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.117371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.142885 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -146.359 Base-Backbone interact. energy: 3.609 local terms energy: -137.379676 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -504.429052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.429052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.517386 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.025 local terms energy: -136.734422 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -497.059618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.059618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.535002 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.122 local terms energy: -137.102318 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.045091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.201018 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.000 local terms energy: -165.066519 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.049370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485632 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.122 local terms energy: -165.128885 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -591.279187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601785 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.004 local terms energy: -161.347815 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -596.019207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211205 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.000 local terms energy: -158.677231 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -579.026722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120316 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.001 local terms energy: -149.350695 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -557.976898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.976898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.399566 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.000 local terms energy: -146.334641 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.939 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -539.952514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.952514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419007 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -151.746 Base-Backbone interact. energy: 2.931 local terms energy: -143.612869 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -517.166470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.166470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693543 (E_RNA) where: Base-Base interactions energy: -382.672 where: short stacking energy: -141.062 Base-Backbone interact. energy: -1.583 local terms energy: -133.438454 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -500.305809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993467 (E_RNA) where: Base-Base interactions energy: -374.270 where: short stacking energy: -143.610 Base-Backbone interact. energy: 5.249 local terms energy: -131.972602 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -37.278 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: 168 Temperature: 1.350000 Total energy: -491.411823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615964 (E_RNA) where: Base-Base interactions energy: -368.202 where: short stacking energy: -132.029 Base-Backbone interact. energy: 0.164 local terms energy: -126.577579 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -37.351 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -606.478284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691026 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.001 local terms energy: -164.723018 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.146494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279845 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.000 local terms energy: -162.871715 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.447 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: 169 Temperature: 1.000000 Total energy: -593.004667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206636 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.295 local terms energy: -160.005885 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -588.983495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379207 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.003 local terms energy: -151.077473 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -563.268969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549920 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.001 local terms energy: -145.237663 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -46.489 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -569.155690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569448 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.008 local terms energy: -144.985667 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -47.227 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -549.000130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287830 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -158.646 Base-Backbone interact. energy: 0.432 local terms energy: -140.543935 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -38.723 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -495.587412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.337843 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.162 local terms energy: -125.977871 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -519.155999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463304 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -146.618 Base-Backbone interact. energy: 8.418 local terms energy: -133.621896 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -482.755077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.755077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027781 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.523 local terms energy: -115.018460 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -618.028160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.028160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.234139 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.001 local terms energy: -175.296091 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.169548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448062 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -161.832398 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -588.397190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495292 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.002 local terms energy: -151.761882 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -590.954674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164058 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.003 local terms energy: -152.521992 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -575.510188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554861 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -147.714451 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.452 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -563.459241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895117 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.282 local terms energy: -150.981061 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -537.339422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.339422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801195 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.241 local terms energy: -127.187335 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -38.202 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -506.477462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.477462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.133819 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.121 local terms energy: -123.086590 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -518.692866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.188349 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.253 local terms energy: -122.259827 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -476.949783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666468 (E_RNA) where: Base-Base interactions energy: -348.578 where: short stacking energy: -124.862 Base-Backbone interact. energy: 1.024 local terms energy: -133.113045 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.528370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.668573 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.280 local terms energy: -165.925809 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.014 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: 171 Temperature: 0.950000 Total energy: -595.989910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188529 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.026 local terms energy: -160.117992 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.364 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -581.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202550 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.040 local terms energy: -153.271804 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -586.687626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173585 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.043 local terms energy: -152.008551 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -582.145411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502413 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.001 local terms energy: -146.921955 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -568.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911703 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.284 local terms energy: -157.900398 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -538.404253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866493 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.422 local terms energy: -140.913918 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -41.401 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -512.833083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377451 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -140.260 Base-Backbone interact. energy: 1.534 local terms energy: -143.236313 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -490.070418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.070418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.654936 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -136.100 Base-Backbone interact. energy: 2.615 local terms energy: -130.751620 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 6.585 (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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -501.835517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.057014 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.536 local terms energy: -139.776956 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -39.905 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.190724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372969 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -167.848 Base-Backbone interact. energy: 1.245 local terms energy: -163.305897 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -601.350067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725983 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.164 local terms energy: -160.114169 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -599.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167082 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.002 local terms energy: -164.893149 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -582.379574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779142 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.043 local terms energy: -146.532609 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.064193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931834 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.005 local terms energy: -147.940540 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -572.661367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015762 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.077 local terms energy: -147.080330 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -525.474924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.954113 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -143.685 Base-Backbone interact. energy: 4.604 local terms energy: -133.152908 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -515.492032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.492032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897100 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -140.323 Base-Backbone interact. energy: 1.121 local terms energy: -132.085512 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -496.033238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.370928 (E_RNA) where: Base-Base interactions energy: -366.130 where: short stacking energy: -136.543 Base-Backbone interact. energy: 2.150 local terms energy: -135.390612 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.902791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.910189 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -134.404 Base-Backbone interact. energy: 1.963 local terms energy: -117.769161 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -601.674965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.004313 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.017 local terms energy: -170.085802 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.213788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218074 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.001 local terms energy: -164.370631 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.841240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980282 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.013 local terms energy: -172.000083 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -52.032 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.302222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696796 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.172 local terms energy: -161.426244 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -573.979551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500823 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.006 local terms energy: -155.403058 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.624 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -528.856283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.264105 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -141.938 Base-Backbone interact. energy: 0.033 local terms energy: -132.955197 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -36.706 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -574.604407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954902 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.160 local terms energy: -151.097436 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -514.259423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.259423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.432588 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -144.224 Base-Backbone interact. energy: 0.629 local terms energy: -128.900673 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -492.946546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.946546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.096503 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.400 local terms energy: -116.988010 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -477.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.000981 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.051 local terms energy: -128.647178 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.284901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.511120 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.000 local terms energy: -165.875133 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -51.013 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -602.620530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.620530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.918165 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.004 local terms energy: -165.173729 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -601.341789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442524 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.001 local terms energy: -165.635434 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -582.127694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470428 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.306 local terms energy: -148.529269 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -579.808770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956980 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.290 local terms energy: -152.464128 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -527.658114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848449 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -148.059 Base-Backbone interact. energy: 0.916 local terms energy: -129.046884 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.439 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -564.257631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.257631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665984 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.009 local terms energy: -145.656857 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -526.425078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.425078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876883 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -152.503 Base-Backbone interact. energy: 2.188 local terms energy: -129.743125 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -499.162641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.162641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402809 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.252 local terms energy: -138.948236 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -484.213462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996080 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -133.600 Base-Backbone interact. energy: 0.752 local terms energy: -117.380223 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -37.897 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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.230947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433647 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.001 local terms energy: -168.925069 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.813 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: 175 Temperature: 0.950000 Total energy: -596.863445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211460 (E_RNA) where: Base-Base interactions energy: -439.190 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.120 local terms energy: -157.986553 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -590.839884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081374 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.002 local terms energy: -154.077623 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915660 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.004 local terms energy: -154.165560 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.798818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859082 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.024 local terms energy: -149.508049 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -575.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931713 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.000 local terms energy: -157.026716 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -517.523735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675206 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -148.388 Base-Backbone interact. energy: 0.409 local terms energy: -137.885987 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -519.621689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169878 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -151.201 Base-Backbone interact. energy: 2.370 local terms energy: -120.951039 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -498.412759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.412759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.118976 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.266 local terms energy: -127.347068 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -503.237929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761076 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -138.339 Base-Backbone interact. energy: 0.290 local terms energy: -128.564443 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.411 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -611.905814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.416129 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.007 local terms energy: -168.241683 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -52.192 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -609.199772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404326 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.001 local terms energy: -168.357298 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.793 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: 176 Temperature: 1.000000 Total energy: -597.469160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602801 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.290 local terms energy: -163.798232 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -580.050744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285596 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.007 local terms energy: -151.373397 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -584.105194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996188 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.281 local terms energy: -158.634622 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -53.083 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -573.070369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.494606 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.103 local terms energy: -159.248563 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -50.107 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -516.450756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.450756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620532 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -142.511 Base-Backbone interact. energy: 0.080 local terms energy: -145.695722 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -508.664369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166409 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.119 local terms energy: -139.311107 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -512.286523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.404294 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -142.776 Base-Backbone interact. energy: 0.403 local terms energy: -119.403656 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -493.222379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.222379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113919 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.485 local terms energy: -128.508206 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -618.811687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.811687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167438 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -180.183 Base-Backbone interact. energy: -0.003 local terms energy: -170.932522 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -596.702780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975771 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.002 local terms energy: -158.396657 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -593.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415897 (E_RNA) where: Base-Base interactions energy: -443.172 where: short stacking energy: -174.580 Base-Backbone interact. energy: -0.001 local terms energy: -150.242501 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -50.831 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.005020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155630 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.003 local terms energy: -158.247457 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -586.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046347 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.006 local terms energy: -159.081269 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -528.171544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.634751 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -149.925 Base-Backbone interact. energy: 0.987 local terms energy: -129.619492 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -553.902932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601670 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.005 local terms energy: -134.281121 where: bonds (distance) C4'-P energy: -8.131 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -513.803093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.803093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.164550 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -141.788 Base-Backbone interact. energy: 0.358 local terms energy: -128.841921 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -503.648119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.340304 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.521 local terms energy: -124.500446 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -490.883521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216580 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -136.070 Base-Backbone interact. energy: 4.569 local terms energy: -132.778140 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.617209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.815288 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.583999 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.999 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -596.030358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747801 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.393 local terms energy: -163.844876 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029869 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.280 local terms energy: -161.174846 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.231 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -599.690167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993096 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.489 local terms energy: -160.973638 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -541.632878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265450 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.134 local terms energy: -148.932017 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -575.294292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178994 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.012 local terms energy: -149.823068 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -47.706 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -533.837924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.837924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527312 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -148.401 Base-Backbone interact. energy: 0.820 local terms energy: -143.022183 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -42.446 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -558.266610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728569 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.007 local terms energy: -145.437956 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.475 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: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -506.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.009010 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -135.814 Base-Backbone interact. energy: 3.314 local terms energy: -130.772331 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -510.909095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.909095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460030 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.356 local terms energy: -135.254646 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -615.926472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.059015 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.001 local terms energy: -172.951738 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.441931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612466 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.000 local terms energy: -161.822211 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.442 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: 179 Temperature: 1.000000 Total energy: -590.089627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247114 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.042 local terms energy: -157.222267 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.199 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -549.289515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600592 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.118 local terms energy: -146.097692 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -587.204003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576743 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.591 local terms energy: -154.640427 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -548.568481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973003 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -154.888 Base-Backbone interact. energy: 2.431 local terms energy: -140.882057 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.079 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -562.129474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458065 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.003 local terms energy: -146.762504 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -511.370563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271848 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.453 local terms energy: -132.046989 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -550.342929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803738 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.301 local terms energy: -143.153314 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -509.096179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.096179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.807615 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -140.830 Base-Backbone interact. energy: -1.046 local terms energy: -121.982886 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.863939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.863939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.163076 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -171.849828 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -606.904807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.904807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059106 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.000 local terms energy: -165.816904 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.944 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.059774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445110 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.045 local terms energy: -161.440740 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -48.674 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -552.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953707 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -156.239 Base-Backbone interact. energy: 3.639 local terms energy: -146.074687 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -592.428576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794142 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -157.711687 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -545.035488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638261 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.121 local terms energy: -140.149548 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -564.625157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.924778 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.016 local terms energy: -142.421064 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -522.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168176 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -148.484 Base-Backbone interact. energy: 0.352 local terms energy: -127.149274 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -546.389059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.389059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223429 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.044 local terms energy: -145.270721 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -511.237044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742764 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -149.192 Base-Backbone interact. energy: -1.936 local terms energy: -134.582144 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -616.400069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.400069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.038477 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.008 local terms energy: -169.481640 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.154 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -596.326376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507600 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.012 local terms energy: -163.741055 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.386 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.401307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507640 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.764815 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.906 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -587.494388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787521 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.001 local terms energy: -160.008389 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -543.875909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204790 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -150.743 Base-Backbone interact. energy: 0.627 local terms energy: -142.058307 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -573.056570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.602616 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.013 local terms energy: -150.549211 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -537.920400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.920400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237491 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -155.213 Base-Backbone interact. energy: 0.946 local terms energy: -130.588484 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -563.391795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093732 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.001 local terms energy: -147.852004 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.144 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -505.977035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.977035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144196 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -143.274 Base-Backbone interact. energy: 1.163 local terms energy: -128.968341 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -499.560049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.560049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128370 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -140.777 Base-Backbone interact. energy: 1.074 local terms energy: -130.234004 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -605.826247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100951 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.661 local terms energy: -172.736145 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.271 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: 182 Temperature: 0.950000 Total energy: -603.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788858 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -165.239456 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.879 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: 182 Temperature: 1.000000 Total energy: -600.384127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616899 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.000 local terms energy: -156.896339 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -591.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230829 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.003 local terms energy: -155.185708 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.924 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -557.698891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347024 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.951 local terms energy: -142.909405 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -42.599 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.519714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923029 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.216 local terms energy: -151.956595 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -575.995397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364531 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.122 local terms energy: -155.287786 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.218 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -534.966058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.533315 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -150.868 Base-Backbone interact. energy: 0.079 local terms energy: -139.168410 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -512.348606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.348606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152406 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -138.413 Base-Backbone interact. energy: 1.786 local terms energy: -128.917646 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -493.564379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.564379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784288 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -137.469 Base-Backbone interact. energy: 5.761 local terms energy: -124.485133 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.663701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799866 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.024 local terms energy: -164.489943 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.295 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: 183 Temperature: 0.950000 Total energy: -606.347930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468866 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.041 local terms energy: -170.358513 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -602.517803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932653 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.157 local terms energy: -165.279926 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -585.649472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.649472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832942 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.283 local terms energy: -161.060657 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -51.258 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -549.277467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721897 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -155.122 Base-Backbone interact. energy: 2.077 local terms energy: -147.637965 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -570.648039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147276 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.022 local terms energy: -148.710099 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -569.637836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432211 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.005 local terms energy: -145.263619 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -527.108438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957732 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -147.001 Base-Backbone interact. energy: 5.723 local terms energy: -142.509532 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -42.158 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -517.216624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.216624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167675 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -157.275 Base-Backbone interact. energy: 0.436 local terms energy: -121.426266 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -507.948409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349193 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.236 local terms energy: -123.302626 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.466058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649502 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.003 local terms energy: -159.121176 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -606.411876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.564490 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.123 local terms energy: -164.882501 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.204 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.805091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636490 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.013 local terms energy: -158.815461 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -599.274836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709216 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.002 local terms energy: -169.109355 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -584.666929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757009 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.158 local terms energy: -149.925182 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.153 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -542.555266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251798 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.317 local terms energy: -140.244415 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.381 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -555.412549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752040 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.036 local terms energy: -150.185650 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -523.602553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.046657 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -155.998 Base-Backbone interact. energy: 1.061 local terms energy: -131.431578 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -521.317130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665248 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -146.511 Base-Backbone interact. energy: 0.513 local terms energy: -129.130448 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -41.823 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -493.677302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.254007 (E_RNA) where: Base-Base interactions energy: -362.199 where: short stacking energy: -136.870 Base-Backbone interact. energy: 0.696 local terms energy: -138.555709 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -602.586927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.685898 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.041 local terms energy: -162.147690 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.449 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.895013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116846 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.000 local terms energy: -168.521776 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -49.712 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.674625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803499 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.022 local terms energy: -163.835062 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.116 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: 185 Temperature: 1.050000 Total energy: -588.118951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580887 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.218 local terms energy: -163.797304 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.236 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -581.335978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498417 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.129 local terms energy: -158.508374 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -561.738695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080115 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.023 local terms energy: -140.754554 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.277 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -526.694160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.694160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035495 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -154.489 Base-Backbone interact. energy: 1.352 local terms energy: -130.939171 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -511.961062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439803 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -152.245 Base-Backbone interact. energy: 4.773 local terms energy: -122.668862 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -40.064 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -505.693282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.693282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.840950 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -139.959 Base-Backbone interact. energy: 0.777 local terms energy: -129.909198 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -495.590430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.590430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261370 (E_RNA) where: Base-Base interactions energy: -377.231 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.218 local terms energy: -122.157749 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858991 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.000 local terms energy: -163.588449 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.032483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126357 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.000 local terms energy: -167.476698 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.926 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -598.335866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.335866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516213 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.002 local terms energy: -160.900365 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -590.142696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602460 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.240 local terms energy: -163.181702 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.943 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: 186 Temperature: 1.100000 Total energy: -592.777837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251066 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.313 local terms energy: -161.923967 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -557.557403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628618 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -154.720 Base-Backbone interact. energy: 0.008 local terms energy: -137.329285 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.801 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -512.418732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001697 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -142.995 Base-Backbone interact. energy: 2.495 local terms energy: -129.973867 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.666 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: 186 Temperature: 1.250000 Total energy: -505.943116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.919495 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -144.944 Base-Backbone interact. energy: 0.834 local terms energy: -137.331803 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -495.598728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.598728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206847 (E_RNA) where: Base-Base interactions energy: -361.238 where: short stacking energy: -129.206 Base-Backbone interact. energy: 0.504 local terms energy: -135.472608 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -513.129632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993370 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.429 local terms energy: -132.153056 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147950 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.007 local terms energy: -166.272084 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -605.892859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.892859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418392 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.000 local terms energy: -166.138687 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.374704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543055 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -147.856025 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.432838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.197125 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.298 local terms energy: -164.776519 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.597 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: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -572.414681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616704 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.027 local terms energy: -143.005846 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -566.619395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.619395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940425 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.002 local terms energy: -145.076184 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -529.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975562 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -154.814 Base-Backbone interact. energy: 0.445 local terms energy: -131.668519 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -524.785629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055263 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.136 local terms energy: -129.289957 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -504.316579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.316579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.750943 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.661 local terms energy: -129.623659 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -498.577812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.577812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686210 (E_RNA) where: Base-Base interactions energy: -375.963 where: short stacking energy: -145.605 Base-Backbone interact. energy: 1.135 local terms energy: -129.858554 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 6.108 (S_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: 188 Temperature: 0.900000 Total energy: -603.087024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129272 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.162 local terms energy: -159.644871 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.289725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435060 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.042 local terms energy: -159.760987 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.288 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: 188 Temperature: 1.000000 Total energy: -594.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367594 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.054 local terms energy: -160.385684 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -581.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539178 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.127 local terms energy: -154.965813 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.037 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -580.861610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192858 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.138 local terms energy: -151.939119 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -579.876710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.876710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228791 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.616938 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.688 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -519.171867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.171867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286327 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.041 local terms energy: -128.215305 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -511.786884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.786884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336698 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -148.898 Base-Backbone interact. energy: 1.713 local terms energy: -117.426567 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -517.579233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.263503 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -145.197 Base-Backbone interact. energy: 0.782 local terms energy: -131.272300 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.744 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -491.123348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592398 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -136.080 Base-Backbone interact. energy: 0.942 local terms energy: -128.111392 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.642969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293015 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.011 local terms energy: -165.652362 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -606.110329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222339 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.000 local terms energy: -163.684781 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -596.758858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875185 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -152.808147 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.815 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -589.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184563 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.019 local terms energy: -152.678778 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.292024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564718 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.004 local terms energy: -152.612967 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.720 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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -569.319673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425722 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.003 local terms energy: -148.800840 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -530.572619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.980778 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.353 local terms energy: -139.383872 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.874 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -535.998585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.251838 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -161.484 Base-Backbone interact. energy: 1.325 local terms energy: -126.381939 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -506.530224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.530224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.201374 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -145.552 Base-Backbone interact. energy: 0.634 local terms energy: -124.452471 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -474.559846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.559846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.529047 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.132 local terms energy: -123.758028 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.737140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908095 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.002 local terms energy: -169.759319 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.847 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -599.186376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.186376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457099 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -162.960269 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -47.851 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -604.408842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421748 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.001 local terms energy: -163.460254 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.794 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.318136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492267 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.002 local terms energy: -161.378039 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.068 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -591.222722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435609 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.005 local terms energy: -162.691126 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -554.284553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493779 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.008 local terms energy: -139.134182 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -46.055 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -517.531230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472418 (E_RNA) where: Base-Base interactions energy: -384.609 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.119 local terms energy: -133.744250 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -530.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.148879 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -146.243 Base-Backbone interact. energy: 2.061 local terms energy: -150.741290 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -511.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950787 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -141.832 Base-Backbone interact. energy: 3.961 local terms energy: -138.148655 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -41.134 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: 190 Temperature: 1.350000 Total energy: -483.821766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.821766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352204 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.527 local terms energy: -119.719238 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.644839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.644839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.742153 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.003 local terms energy: -170.305681 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.456 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -598.467316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.770218 (E_RNA) where: Base-Base interactions energy: -444.983 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.786755 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -591.119445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347066 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.697 local terms energy: -150.511112 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.598 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: 191 Temperature: 1.050000 Total energy: -586.895425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256959 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.002 local terms energy: -153.720798 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -591.079363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371922 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.009 local terms energy: -157.068071 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -540.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700397 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -150.750 Base-Backbone interact. energy: 2.046 local terms energy: -142.072410 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -558.564305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783114 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.002 local terms energy: -135.941987 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.724424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.724424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061671 (E_RNA) where: Base-Base interactions energy: -387.358 where: short stacking energy: -140.124 Base-Backbone interact. energy: 3.123 local terms energy: -136.826342 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -41.019 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -514.130206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106165 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.356 local terms energy: -128.191167 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -504.165669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918589 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.542 local terms energy: -134.144761 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.874877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988995 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.628534 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.285861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363085 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.239 local terms energy: -165.653424 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.628475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821302 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.002 local terms energy: -153.771385 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.362669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767771 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -154.014313 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -547.489245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749776 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.766 local terms energy: -133.892088 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -577.449335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586499 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.002 local terms energy: -144.859731 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -536.222849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938239 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -149.997 Base-Backbone interact. energy: 2.465 local terms energy: -143.802670 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -40.577 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -554.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314841 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.241 local terms energy: -144.655495 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -510.843090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113514 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -150.228 Base-Backbone interact. energy: 0.979 local terms energy: -120.794306 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -508.837609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.378027 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.651 local terms energy: -119.844804 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.670 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -612.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886062 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.180 local terms energy: -164.546172 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -616.916555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.916555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.148547 (E_RNA) where: Base-Base interactions energy: -448.441 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.001 local terms energy: -168.706852 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.524018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.524018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585225 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.053 local terms energy: -163.115500 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -591.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267667 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.001 local terms energy: -154.916594 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -552.239282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.239282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.628373 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.733 local terms energy: -137.997816 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -577.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475193 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.000 local terms energy: -153.680236 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -539.572287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.756339 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -143.247 Base-Backbone interact. energy: 2.863 local terms energy: -144.917507 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -513.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.634401 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -146.187 Base-Backbone interact. energy: 2.570 local terms energy: -128.202481 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -549.355463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881415 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.006 local terms energy: -149.411919 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -505.840541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.840541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.536417 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.096 local terms energy: -125.311608 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.712366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942200 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.001 local terms energy: -155.329130 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -601.149715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377467 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.041 local terms energy: -159.144747 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.031 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -592.771758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439423 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.003 local terms energy: -165.429294 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.691 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -587.007569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.170901 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.000 local terms energy: -155.383555 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -586.435142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.781184 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.217 local terms energy: -163.880125 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -50.788 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -549.955918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696093 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -150.683 Base-Backbone interact. energy: 3.216 local terms energy: -151.394724 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -539.508121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810734 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -149.662 Base-Backbone interact. energy: 1.377 local terms energy: -139.700376 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -41.184 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -516.259375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.815968 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -148.424 Base-Backbone interact. energy: 0.170 local terms energy: -123.907213 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -552.742709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321036 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.044 local terms energy: -147.634673 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -502.216922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.216922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955177 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -133.156 Base-Backbone interact. energy: -2.190 local terms energy: -134.675199 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -611.727831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.727831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051881 (E_RNA) where: Base-Base interactions energy: -447.840 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.001 local terms energy: -165.623950 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.494163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.924238 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.002 local terms energy: -168.697947 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -592.697602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240584 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.000 local terms energy: -157.940629 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -586.128579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445582 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.002 local terms energy: -150.248248 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -571.912326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190396 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -162.856 Base-Backbone interact. energy: 1.264 local terms energy: -144.694419 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.853 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -540.968939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328749 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.429 local terms energy: -137.230140 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -535.394072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.696359 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -157.527 Base-Backbone interact. energy: 4.558 local terms energy: -129.672755 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -553.834244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.834244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978349 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.004 local terms energy: -144.106650 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.080 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -513.509025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.718178 (E_RNA) where: Base-Base interactions energy: -377.383 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.048 local terms energy: -137.286547 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -38.783 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: 195 Temperature: 1.350000 Total energy: -523.707150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086229 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.965 local terms energy: -128.355053 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.323 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -614.581582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.581582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711385 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.001 local terms energy: -167.964835 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -602.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429171 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.123 local terms energy: -167.613241 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -594.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949995 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.999 local terms energy: -160.642808 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.662 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -592.738109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981164 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -153.477884 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.757 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -583.237828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496441 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.002 local terms energy: -156.776733 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -47.795 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -540.821585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.821585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213890 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -151.107 Base-Backbone interact. energy: 0.533 local terms energy: -146.651694 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -42.484 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -578.777801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084163 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.320209 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -520.384518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.907395 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.815 local terms energy: -136.746365 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -42.083 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -540.149300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.829496 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.502 local terms energy: -149.217790 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -483.363765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.879420 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -139.069 Base-Backbone interact. energy: 3.169 local terms energy: -119.095816 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.833842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.833842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334653 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.001 local terms energy: -165.866902 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.345 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -606.020616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.020616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227449 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.042 local terms energy: -161.430683 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -600.581917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703890 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.014 local terms energy: -159.130681 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -585.734488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059247 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.180 local terms energy: -155.702350 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -586.062034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122381 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.161 local terms energy: -161.481927 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -51.814 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -575.215711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.818105 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.000 local terms energy: -149.024018 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.566 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -530.983734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085202 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -148.805 Base-Backbone interact. energy: 0.009 local terms energy: -139.605246 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -534.395196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.395196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.738148 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.783 local terms energy: -136.891787 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -36.666 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -522.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.811164 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.106 local terms energy: -128.398007 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -490.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283648 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.133 local terms energy: -115.501391 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.976 (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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -616.088503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.374655 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.000 local terms energy: -170.142236 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -601.869702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.869702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038844 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.240 local terms energy: -155.810988 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.111 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -596.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301971 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.156 local terms energy: -161.960882 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -595.718127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048709 (E_RNA) where: Base-Base interactions energy: -446.471 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.002 local terms energy: -149.575728 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.726 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -574.185082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572164 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.002 local terms energy: -146.305425 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.358 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -573.877967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209085 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -149.432542 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -50.933 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: 198 Temperature: 1.200000 Total energy: -528.621844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205474 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -140.881 Base-Backbone interact. energy: 2.216 local terms energy: -132.800948 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -507.787299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.093429 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -136.299 Base-Backbone interact. energy: 0.217 local terms energy: -132.305384 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -504.877705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.513476 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.337 local terms energy: -131.313960 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -478.987362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270868 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -138.773 Base-Backbone interact. energy: -1.231 local terms energy: -123.858209 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 2.284 (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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.684756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999617 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.124 local terms energy: -162.337773 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601271 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.000 local terms energy: -168.744585 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -594.387484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400613 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -156.863642 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.945 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.248739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649349 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.001 local terms energy: -149.964835 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -579.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147517 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.029 local terms energy: -145.666660 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -577.698287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.162040 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.004 local terms energy: -155.408276 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.749 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -530.027556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.853841 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.061 local terms energy: -138.278540 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -507.045241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.045241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377189 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -146.628 Base-Backbone interact. energy: 1.467 local terms energy: -124.666505 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -527.492930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108538 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -149.431 Base-Backbone interact. energy: 1.601 local terms energy: -135.544529 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -41.476 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -480.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.349422 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.221 local terms energy: -112.535025 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -36.390 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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.881864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201197 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.001 local terms energy: -164.100277 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.383785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586153 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.002 local terms energy: -164.721723 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -50.155 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -596.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601049 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.360 local terms energy: -159.800823 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -590.766695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051380 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.012 local terms energy: -156.520936 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.004045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292194 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -146.581757 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -50.247 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -576.467027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765133 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.017 local terms energy: -153.500181 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.527 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: 200 Temperature: 1.200000 Total energy: -541.916521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.916521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640338 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -151.241 Base-Backbone interact. energy: 0.317 local terms energy: -133.630869 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -41.986 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -507.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.980476 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.292 local terms energy: -135.896547 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -531.484314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.699354 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -149.150 Base-Backbone interact. energy: 2.813 local terms energy: -128.237760 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -43.501 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -477.422278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912899 (E_RNA) where: Base-Base interactions energy: -359.443 where: short stacking energy: -130.477 Base-Backbone interact. energy: 1.109 local terms energy: -120.579060 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.032072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298145 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.001 local terms energy: -174.974302 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.457 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -609.317921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.569110 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.045 local terms energy: -168.161860 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.368665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666313 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.002 local terms energy: -162.982003 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.240596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654279 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.591612 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -50.537 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -579.404314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555755 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.001 local terms energy: -152.062217 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -569.156465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422804 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.003 local terms energy: -146.745335 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -525.309260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192861 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -141.135 Base-Backbone interact. energy: 0.222 local terms energy: -139.027972 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -39.920 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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -543.721818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911890 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -151.526 Base-Backbone interact. energy: 2.190 local terms energy: -142.382011 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -42.782 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -500.285488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538671 (E_RNA) where: Base-Base interactions energy: -373.741 where: short stacking energy: -141.662 Base-Backbone interact. energy: 5.106 local terms energy: -133.681061 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -501.276120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.276120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868861 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.589 local terms energy: -132.009702 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.593 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -616.124224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.124224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.240652 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -178.905 Base-Backbone interact. energy: -0.001 local terms energy: -168.354855 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -607.166957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319989 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.059 local terms energy: -165.356827 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.615 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -602.017425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145720 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -161.874259 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -52.301 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -590.200676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403316 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.006 local terms energy: -153.336893 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.068 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -588.807223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115549 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -151.953999 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -575.633487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157492 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.013 local terms energy: -149.731031 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -545.645167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114193 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -148.744 Base-Backbone interact. energy: 2.352 local terms energy: -149.550270 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -521.122710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.122710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862133 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.073 local terms energy: -131.297270 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -507.469772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896348 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -143.863 Base-Backbone interact. energy: 1.641 local terms energy: -134.953617 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -479.585065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387023 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -127.310 Base-Backbone interact. energy: 5.962 local terms energy: -117.148550 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -610.640602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.640602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.829387 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.001 local terms energy: -166.912185 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.200878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540865 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.005 local terms energy: -160.320951 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.861 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -584.735927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057601 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.003 local terms energy: -162.475052 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.636 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: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -584.050708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.380081 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.003 local terms energy: -157.237198 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.204 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: 203 Temperature: 1.100000 Total energy: -590.622064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332593 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.620789 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -572.839704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014227 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.043 local terms energy: -133.860508 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -531.160515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718856 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -148.386 Base-Backbone interact. energy: 3.347 local terms energy: -134.991450 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -511.595626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.830896 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.187 local terms energy: -132.122885 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -518.211656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487690 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -147.200 Base-Backbone interact. energy: 1.597 local terms energy: -129.423176 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -38.848 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -494.929663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.457242 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.254 local terms energy: -126.721566 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -38.487 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: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.019907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257969 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -160.533467 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.412585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637035 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.576 local terms energy: -158.667160 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.934 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -590.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805525 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.003 local terms energy: -162.299830 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.310725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730342 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.002 local terms energy: -154.116845 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -584.033185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.033185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460183 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.619 local terms energy: -157.892288 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.144310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752872 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.004 local terms energy: -141.261206 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -529.321951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.321951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.849261 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -149.591 Base-Backbone interact. energy: 3.242 local terms energy: -127.794894 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -517.875636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.424228 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -135.087 Base-Backbone interact. energy: 0.569 local terms energy: -143.212538 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -504.784129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.784129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.870878 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -149.150 Base-Backbone interact. energy: 0.745 local terms energy: -130.817920 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -481.353238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848184 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -128.915 Base-Backbone interact. energy: 0.275 local terms energy: -119.237335 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -36.061 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.471382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632406 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.000 local terms energy: -161.440808 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -50.993 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946176 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.043 local terms energy: -158.558217 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -593.724312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847079 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.123 local terms energy: -160.519350 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -579.823781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.823781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561708 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -163.247 Base-Backbone interact. energy: 0.114 local terms energy: -158.157472 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -590.373561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.373561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681553 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.459200 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.757 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: 205 Temperature: 1.150000 Total energy: -578.298030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.298030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432607 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.157 local terms energy: -148.463903 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -50.418 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -532.696973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.696973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232281 (E_RNA) where: Base-Base interactions energy: -390.809 where: short stacking energy: -147.368 Base-Backbone interact. energy: 1.365 local terms energy: -143.787900 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -511.746843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.746843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771093 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -148.164 Base-Backbone interact. energy: 2.634 local terms energy: -127.077166 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -492.600113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.600113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106105 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.065 local terms energy: -126.269586 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -487.189652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004050 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.162 local terms energy: -114.022433 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -598.106377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295662 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.053 local terms energy: -153.974851 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.647 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: 206 Temperature: 0.950000 Total energy: -616.173985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.173985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.241251 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.000 local terms energy: -168.863818 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.887 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827620 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.001 local terms energy: -156.182583 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.985576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.985576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130830 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -144.144179 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.828 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -574.953498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703890 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.501870 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -583.840586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954838 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -149.111041 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -532.796849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424737 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -149.822 Base-Backbone interact. energy: 3.829 local terms energy: -142.426661 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -535.767743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961439 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -157.960 Base-Backbone interact. energy: 2.680 local terms energy: -128.697608 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -505.891117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824952 (E_RNA) where: Base-Base interactions energy: -378.007 where: short stacking energy: -143.903 Base-Backbone interact. energy: 0.881 local terms energy: -130.698932 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -509.117557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.117557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883263 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -139.086 Base-Backbone interact. energy: 2.428 local terms energy: -136.126720 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -38.856 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -591.763459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938377 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.006 local terms energy: -166.281259 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.184 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -607.831681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055402 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.157 local terms energy: -161.278330 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.551 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: 207 Temperature: 1.000000 Total energy: -594.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136199 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.003 local terms energy: -165.105956 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -585.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252675 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.456 local terms energy: -146.809444 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -582.528696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776377 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.001 local terms energy: -155.627699 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -47.980 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -572.307284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603834 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.021 local terms energy: -154.272842 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.208 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: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -541.364543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971027 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -151.279 Base-Backbone interact. energy: 0.804 local terms energy: -134.935544 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -528.166344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673553 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.255 local terms energy: -140.340243 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -515.179771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.179771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031967 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -152.338 Base-Backbone interact. energy: 0.082 local terms energy: -125.841536 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -531.287571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164708 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.887 local terms energy: -133.061092 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -619.788093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.788093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.919696 (E_RNA) where: Base-Base interactions energy: -454.124 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.000 local terms energy: -165.796021 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.096 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -589.951908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371543 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -169.536 Base-Backbone interact. energy: 1.162 local terms energy: -152.129509 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -591.779134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975092 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.631 local terms energy: -153.004077 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -590.762083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062080 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.019 local terms energy: -164.961463 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -576.675701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982394 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.292 local terms energy: -155.080749 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.921 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -572.624891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856725 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.000 local terms energy: -149.863076 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -528.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137503 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.045 local terms energy: -137.874290 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -41.187 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -527.867564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.867564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.407053 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -152.567 Base-Backbone interact. energy: 1.057 local terms energy: -129.100827 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -512.440958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633925 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.087 local terms energy: -121.322374 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -517.922762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.922762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.022601 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -139.533 Base-Backbone interact. energy: -0.919 local terms energy: -130.064211 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.115496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.115496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238430 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.000 local terms energy: -165.751666 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.940313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136562 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.032 local terms energy: -148.602274 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -594.442221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863839 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.002 local terms energy: -168.527373 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.438750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.839202 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.003 local terms energy: -165.162521 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -585.564175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730084 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.160 local terms energy: -158.508345 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -569.889286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215723 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.001 local terms energy: -147.600423 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -543.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790681 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.318 local terms energy: -140.668391 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -519.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.942465 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -141.062 Base-Backbone interact. energy: 0.602 local terms energy: -133.034671 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -510.276863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.714063 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -147.601 Base-Backbone interact. energy: 0.689 local terms energy: -122.784518 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -509.954084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.288983 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -130.694 Base-Backbone interact. energy: 0.033 local terms energy: -136.002235 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.254 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -600.506395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690186 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -165.858 Base-Backbone interact. energy: 0.015 local terms energy: -162.002158 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -598.468521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783334 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.289 local terms energy: -165.931091 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -601.497008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782033 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.000 local terms energy: -164.650529 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -598.667733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029871 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.244 local terms energy: -161.842129 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.128 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -584.902543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.927552 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.002 local terms energy: -151.634154 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -48.683 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -576.778276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342597 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.002 local terms energy: -145.918651 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -522.902415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141920 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -150.197 Base-Backbone interact. energy: 0.180 local terms energy: -124.708346 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -524.574537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.056173 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.245 local terms energy: -136.894631 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -483.705733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760279 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -137.586 Base-Backbone interact. energy: 0.215 local terms energy: -123.358063 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -500.128857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.855067 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.101 local terms energy: -127.914325 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -603.325865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404586 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.197747 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -597.463006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048402 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.080670 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.960626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189008 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.122 local terms energy: -160.118034 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -46.435 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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -594.329126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333699 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -151.628661 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -579.957194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196969 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.814 local terms energy: -152.078015 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.514 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -574.717597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853727 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.013 local terms energy: -148.283134 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -535.886225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.886225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512367 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -149.848 Base-Backbone interact. energy: 0.314 local terms energy: -151.038038 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -509.975372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.009921 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -146.289 Base-Backbone interact. energy: 0.277 local terms energy: -124.553177 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -38.569 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -521.678922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009793 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.319 local terms energy: -133.301199 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -519.232364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.232364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.997982 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.080 local terms energy: -124.200365 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.821546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009881 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.007 local terms energy: -158.665061 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.241281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571080 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.006 local terms energy: -158.447685 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.403 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -590.884082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356131 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.279 local terms energy: -156.710492 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -589.570841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968589 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.003 local terms energy: -149.996899 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.251 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -584.986454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166435 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.043 local terms energy: -159.283578 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.048 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: 212 Temperature: 1.150000 Total energy: -577.298924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079632 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.001 local terms energy: -157.553043 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -540.124539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.124539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004232 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -151.792 Base-Backbone interact. energy: -2.020 local terms energy: -141.330882 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -539.031440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640343 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -150.849 Base-Backbone interact. energy: 0.420 local terms energy: -151.800932 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -494.786732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.786732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.631148 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.052 local terms energy: -130.390100 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -501.404243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.885544 (E_RNA) where: Base-Base interactions energy: -381.914 where: short stacking energy: -146.677 Base-Backbone interact. energy: 0.713 local terms energy: -120.683608 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -9.741 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.475828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863247 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.141 local terms energy: -160.542736 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.340343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688015 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.000 local terms energy: -159.587753 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -590.531788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664655 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.001 local terms energy: -156.139276 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.711 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: 213 Temperature: 1.050000 Total energy: -588.693828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230810 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.044 local terms energy: -159.535087 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -580.425476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924862 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.239 local terms energy: -137.845090 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.193839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305114 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.000 local terms energy: -150.092087 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -526.447177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.447177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.592796 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -146.583 Base-Backbone interact. energy: 2.659 local terms energy: -133.248903 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -41.051 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: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -514.595920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196628 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -142.162 Base-Backbone interact. energy: 1.109 local terms energy: -137.066242 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -514.085571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.085571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517176 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -151.353 Base-Backbone interact. energy: 2.776 local terms energy: -124.231488 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -39.577 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -515.909321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.693958 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.048 local terms energy: -129.688193 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282922 (E_RNA) where: Base-Base interactions energy: -449.510 where: short stacking energy: -178.140 Base-Backbone interact. energy: -0.003 local terms energy: -161.769917 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.666861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956525 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.160 local terms energy: -163.215142 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -592.745912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161867 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.006 local terms energy: -158.987631 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -584.705192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086432 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.042 local terms energy: -154.510857 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -584.245578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366095 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -155.666003 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.240518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723591 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.003 local terms energy: -142.003782 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -528.883274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.883274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612785 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -145.593 Base-Backbone interact. energy: 4.452 local terms energy: -134.457936 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -502.832231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.832231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446946 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.315 local terms energy: -127.275078 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -532.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245437 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -149.226 Base-Backbone interact. energy: 0.006 local terms energy: -135.891385 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -503.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.123725 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -141.471 Base-Backbone interact. energy: 7.130 local terms energy: -138.451996 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.159567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904686 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.013 local terms energy: -162.772569 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.629116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034518 (E_RNA) where: Base-Base interactions energy: -444.804 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.002 local terms energy: -163.488427 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -588.437570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771209 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -155.210988 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -598.408883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841533 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -173.483800 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.161690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316288 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.008 local terms energy: -161.386142 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.272 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -586.364043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659113 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.575 local terms energy: -151.745672 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -540.087935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878836 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.533 local terms energy: -144.143980 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -41.147 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -518.003327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.003327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449286 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.596 local terms energy: -130.298188 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -509.560799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.560799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977238 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.321 local terms energy: -125.297411 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -492.031811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.408029 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.305 local terms energy: -122.475684 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -615.684345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.684345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.840308 (E_RNA) where: Base-Base interactions energy: -450.250 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.124 local terms energy: -166.085784 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -608.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.916326 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -174.680 Base-Backbone interact. energy: 0.169 local terms energy: -160.156672 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.548 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.863096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176038 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.576 local terms energy: -160.864736 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -590.250095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020852 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.000 local terms energy: -162.580109 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.525 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -580.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190386 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.002 local terms energy: -157.635447 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.044665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.375103 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.001 local terms energy: -151.806817 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -47.043 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: 216 Temperature: 1.200000 Total energy: -542.008090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.008090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792790 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.489 local terms energy: -142.719461 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -506.185686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.185686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.860194 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -145.725 Base-Backbone interact. energy: 3.097 local terms energy: -118.631522 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -519.772820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.599584 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -145.804 Base-Backbone interact. energy: 1.190 local terms energy: -142.560914 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -487.514741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.514741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597661 (E_RNA) where: Base-Base interactions energy: -362.174 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.174 local terms energy: -126.248814 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.979 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -607.505145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.572909 (E_RNA) where: Base-Base interactions energy: -447.993 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.000 local terms energy: -160.505656 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.539250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194328 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -168.723844 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.588973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153028 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.001 local terms energy: -157.317116 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -587.650452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742851 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.000 local terms energy: -156.626389 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.632 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -588.321435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381848 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.334605 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -575.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969069 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.001 local terms energy: -148.434927 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.935 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -530.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.691208 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -156.784 Base-Backbone interact. energy: 1.934 local terms energy: -122.769388 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.301493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.697054 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -153.728 Base-Backbone interact. energy: 1.342 local terms energy: -117.634831 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -479.106084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389143 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.100 local terms energy: -118.452763 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -487.758007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.758007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772677 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -139.717 Base-Backbone interact. energy: 1.471 local terms energy: -116.070086 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -608.777502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126106 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.579 local terms energy: -167.897537 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.836 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -602.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024111 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.122 local terms energy: -162.833934 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.212149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396137 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -162.185853 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.625 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -583.024133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276186 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.293 local terms energy: -152.781493 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -576.727612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173090 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.002 local terms energy: -159.308303 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -583.750194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917092 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.002 local terms energy: -157.167714 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -521.330239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.330239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496568 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.252 local terms energy: -127.095458 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -521.526905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114325 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.166 local terms energy: -132.049414 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -39.370 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -512.652143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.652143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.709382 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.722 local terms energy: -124.055083 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.482 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -487.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.804258 (E_RNA) where: Base-Base interactions energy: -354.224 where: short stacking energy: -134.456 Base-Backbone interact. energy: 1.317 local terms energy: -138.017440 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -612.299127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.299127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.500499 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.000 local terms energy: -164.758038 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -599.362515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533558 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.046 local terms energy: -159.863853 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.237 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -587.356416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.796131 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.415286 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -588.605197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.605197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993479 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.046 local terms energy: -151.892115 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.559 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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -576.518047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626284 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.006 local terms energy: -147.802721 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -43.908 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -581.125219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672270 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.001 local terms energy: -157.623167 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -516.456554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975546 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.059 local terms energy: -129.702287 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -41.748 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -506.866766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.866766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349543 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -148.267 Base-Backbone interact. energy: 5.399 local terms energy: -113.332954 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.573 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -520.815737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.815737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.913677 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.224 local terms energy: -135.196971 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -490.508166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.508166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.168502 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.237 local terms energy: -122.040507 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.310993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.310993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.562583 (E_RNA) where: Base-Base interactions energy: -451.470 where: short stacking energy: -178.712 Base-Backbone interact. energy: -0.000 local terms energy: -161.092341 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.364 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: 220 Temperature: 0.950000 Total energy: -600.456824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.456824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787823 (E_RNA) where: Base-Base interactions energy: -449.307 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.238 local terms energy: -151.625804 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -584.157804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342759 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.006 local terms energy: -158.483701 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.251 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -575.399205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526289 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -150.801759 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037012 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.006 local terms energy: -153.026668 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -572.711026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256787 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.173 local terms energy: -152.956380 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.856 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -517.730835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.215764 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -143.407 Base-Backbone interact. energy: 1.155 local terms energy: -136.788684 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -506.799419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.799419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.283747 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.032 local terms energy: -122.116797 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.760 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -495.584945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.275782 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -134.536 Base-Backbone interact. energy: 2.067 local terms energy: -123.986969 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.691 (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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -512.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.397620 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.362 local terms energy: -121.833757 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.210 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -604.500186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678217 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.007 local terms energy: -166.140360 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.285928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935896 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.001 local terms energy: -168.749288 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.650 (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: 221 Temperature: 1.000000 Total energy: -594.263798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592365 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.000 local terms energy: -160.157068 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -583.035660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133756 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.001 local terms energy: -159.265864 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -582.405633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.405633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108189 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -148.996494 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -50.587 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -555.355109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699501 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.673 local terms energy: -146.832027 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.111719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815264 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.023 local terms energy: -143.085152 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -521.204095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.204095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.630466 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -140.284 Base-Backbone interact. energy: 0.324 local terms energy: -139.235922 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -506.853073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.853073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795542 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -140.574 Base-Backbone interact. energy: 0.706 local terms energy: -126.224199 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -507.656770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.656770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084097 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -142.227 Base-Backbone interact. energy: 1.185 local terms energy: -128.028678 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.936827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235542 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.855 local terms energy: -163.861027 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.849800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136080 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.878229 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -48.755 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -596.448546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903499 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.083 local terms energy: -158.524485 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.253970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466654 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.001 local terms energy: -159.071614 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -51.049 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -583.948925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585386 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.001 local terms energy: -154.163056 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.231 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -542.490530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744954 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -148.393 Base-Backbone interact. energy: 0.099 local terms energy: -141.113196 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -523.552298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374169 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -144.720 Base-Backbone interact. energy: 1.059 local terms energy: -135.841423 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -569.900978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096502 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.164 local terms energy: -146.028285 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -534.645877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216170 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.937 local terms energy: -118.500483 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -503.748779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.748779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.159085 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.035 local terms energy: -126.461632 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -38.785 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.595970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.595970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629020 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.290 local terms energy: -168.508587 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -604.679972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099928 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.280 local terms energy: -166.260768 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -603.585367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815824 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -168.533066 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -49.147 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -585.745283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309876 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -159.904449 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -584.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056860 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.000 local terms energy: -150.948134 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -49.889 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -532.838991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.838991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545698 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.109 local terms energy: -136.983893 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -528.835287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687857 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.694 local terms energy: -141.155532 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -570.966357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536883 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.001 local terms energy: -147.528324 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -516.561518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.561518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842900 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -148.357 Base-Backbone interact. energy: 0.976 local terms energy: -123.653570 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -504.140013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.140013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.489081 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.200 local terms energy: -129.574193 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -604.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871859 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.322 local terms energy: -162.582447 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -601.559253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757166 (E_RNA) where: Base-Base interactions energy: -445.030 where: short stacking energy: -168.327 Base-Backbone interact. energy: 0.443 local terms energy: -157.169558 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -48.031 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -601.950613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034005 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.002 local terms energy: -164.841259 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.940 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -593.407381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658913 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.007 local terms energy: -163.460208 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.259 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -543.571355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.769584 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.102 local terms energy: -140.546157 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -41.374 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -578.506476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105141 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.033620 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.835 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -525.985614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.985614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514417 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.345 local terms energy: -138.156616 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -559.137818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903676 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.250 local terms energy: -145.188316 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.609 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -505.800809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780026 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.175 local terms energy: -123.974454 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -496.373491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.373491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620992 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -135.315 Base-Backbone interact. energy: 6.380 local terms energy: -119.706868 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.789116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285263 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.589 local terms energy: -171.114324 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -609.828537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.828537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999230 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.002 local terms energy: -167.064593 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.802 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.066939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389224 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.002 local terms energy: -154.939721 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.085 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -585.494048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.548525 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -150.056375 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -44.686 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -541.272715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.695307 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.199 local terms energy: -146.689773 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -576.553891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580718 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -139.347633 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -531.844841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.844841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519861 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -140.805 Base-Backbone interact. energy: 1.167 local terms energy: -141.843069 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -524.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.561637 (E_RNA) where: Base-Base interactions energy: -384.415 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.046 local terms energy: -140.100706 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -554.054743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719894 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.005 local terms energy: -147.485892 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -497.883029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.325436 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -143.742 Base-Backbone interact. energy: 3.168 local terms energy: -128.570881 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.442 (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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355912 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.002 local terms energy: -161.544699 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.866712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.398386 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.337 local terms energy: -165.709387 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.072407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.124130 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.350981 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.646 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.771514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115394 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.142944 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -52.143 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -580.269508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587526 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.000 local terms energy: -153.313614 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -553.451496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885748 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -156.748 Base-Backbone interact. energy: 1.861 local terms energy: -140.262577 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -538.502849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.502849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638636 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -151.245 Base-Backbone interact. energy: 0.607 local terms energy: -142.856160 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -508.987880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.987880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864774 (E_RNA) where: Base-Base interactions energy: -377.980 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.037 local terms energy: -131.847310 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -529.395338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.395338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322369 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -158.053 Base-Backbone interact. energy: 3.776 local terms energy: -130.696081 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -39.943 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -554.850965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305204 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.577147 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.784045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.870269 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.000 local terms energy: -166.448882 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.170820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586849 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.003 local terms energy: -166.244581 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.898 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -592.541993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795314 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.002 local terms energy: -156.768336 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.649849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819670 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -158.456416 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -573.590978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140027 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.001 local terms energy: -144.747843 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -546.372015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.372015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587320 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.682 local terms energy: -137.813238 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -42.260 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -516.731773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138688 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -148.273 Base-Backbone interact. energy: 1.551 local terms energy: -130.243059 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -528.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799944 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.354 local terms energy: -125.580522 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -490.463797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506133 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.061 local terms energy: -125.370641 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -547.826466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.826466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127463 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.008 local terms energy: -136.318606 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.195447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.362518 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.921758 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -602.354342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784061 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.001 local terms energy: -162.990626 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.893752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192973 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.445 local terms energy: -155.582043 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -576.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711090 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.042 local terms energy: -145.732524 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -581.104259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601209 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.413 local terms energy: -152.981649 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -533.054822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.054822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363422 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -152.392 Base-Backbone interact. energy: 0.196 local terms energy: -130.781390 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -41.763 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: 228 Temperature: 1.200000 Total energy: -525.943718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.943718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.802427 (E_RNA) where: Base-Base interactions energy: -388.620 where: short stacking energy: -153.199 Base-Backbone interact. energy: 0.062 local terms energy: -138.244254 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.312 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -519.031373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.314392 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -149.509 Base-Backbone interact. energy: 2.668 local terms energy: -144.955489 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -555.749581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439951 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.005 local terms energy: -137.298811 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -467.807349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.807349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.290629 (E_RNA) where: Base-Base interactions energy: -343.997 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.008 local terms energy: -126.285842 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -603.904320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215622 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.002 local terms energy: -160.621070 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.435141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.435141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527378 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.122 local terms energy: -168.596069 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.651 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -602.288443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082277 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -168.550968 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -577.965825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409776 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.006 local terms energy: -155.350491 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -578.919790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376768 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.010 local terms energy: -148.689599 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -50.009 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -551.930557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330152 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -154.593 Base-Backbone interact. energy: 0.223 local terms energy: -138.636161 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.448 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -531.222675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108871 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -148.338 Base-Backbone interact. energy: 2.365 local terms energy: -141.685568 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -564.950078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425490 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.020 local terms energy: -145.091775 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.538 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -509.435970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.435970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472110 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -137.176 Base-Backbone interact. energy: 0.017 local terms energy: -132.864051 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -460.937551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.937551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324646 (E_RNA) where: Base-Base interactions energy: -350.788 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.050 local terms energy: -114.486334 where: bonds (distance) C4'-P energy: -7.745 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.390860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531858 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.279 local terms energy: -156.976698 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -604.690015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957935 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.000 local terms energy: -169.279558 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -51.917 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -596.936908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181544 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.002 local terms energy: -155.801960 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -571.829512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.829512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920572 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -157.252 Base-Backbone interact. energy: 0.603 local terms energy: -144.890903 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -584.946745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066392 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.000 local terms energy: -156.352421 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.346 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -542.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.824218 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.428 local terms energy: -140.860625 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -43.071 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -566.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070851 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.008 local terms energy: -147.602951 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -517.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350602 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.722 local terms energy: -127.073955 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -462.929393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.929393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915872 (E_RNA) where: Base-Base interactions energy: -346.412 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.159 local terms energy: -123.345413 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 6.986 (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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -498.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189975 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -140.221 Base-Backbone interact. energy: 1.933 local terms energy: -119.407793 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.956933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082071 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.002 local terms energy: -167.610088 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.709 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: 231 Temperature: 0.950000 Total energy: -605.146524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381700 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -170.919 Base-Backbone interact. energy: 0.629 local terms energy: -167.777746 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -604.526591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745715 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.505 local terms energy: -171.524759 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -584.451806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623141 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.006 local terms energy: -157.951011 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.052550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092141 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.042 local terms energy: -153.941502 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -588.383006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527627 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.164 local terms energy: -159.041261 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.163 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: 231 Temperature: 1.200000 Total energy: -536.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140005 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.016 local terms energy: -134.874290 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -529.234714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776491 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -147.931 Base-Backbone interact. energy: -1.110 local terms energy: -135.713042 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.542 (S_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: 231 Temperature: 1.300000 Total energy: -480.542853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.542853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842460 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -133.261 Base-Backbone interact. energy: 1.850 local terms energy: -130.585192 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -39.482 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -502.206282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283549 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -139.874 Base-Backbone interact. energy: -1.484 local terms energy: -119.065542 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.360059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.360059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.484718 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.003 local terms energy: -176.903477 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -52.266 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: 232 Temperature: 0.950000 Total energy: -600.919054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.919054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146003 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.002 local terms energy: -162.146273 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -602.724046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.240090 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.000 local terms energy: -164.265564 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -581.532972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774509 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.042 local terms energy: -156.996539 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.109624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377818 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.002 local terms energy: -161.915456 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -571.092624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340690 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.257 local terms energy: -154.308481 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -527.446847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.673708 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -148.388 Base-Backbone interact. energy: 0.460 local terms energy: -139.950609 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -528.924190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292761 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.132 local terms energy: -130.266927 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -42.589 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -508.574329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.574329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.535157 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -141.342 Base-Backbone interact. energy: -1.169 local terms energy: -129.697910 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -461.091097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.091097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.539066 (E_RNA) where: Base-Base interactions energy: -339.017 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.060 local terms energy: -126.461639 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -36.253 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -608.423622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553217 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.003 local terms energy: -159.647144 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -598.630614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868210 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -164.058928 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -592.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654875 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.002 local terms energy: -163.261324 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.533873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903692 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.022 local terms energy: -151.797161 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -588.141674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786363 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.000 local terms energy: -157.162204 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -537.374250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562610 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.335 local terms energy: -140.531136 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -586.151767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248026 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.320 local terms energy: -149.122799 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -520.243671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.868553 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -153.625 Base-Backbone interact. energy: 0.215 local terms energy: -122.362136 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.052 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -505.680268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.323020 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -136.627 Base-Backbone interact. energy: 0.353 local terms energy: -142.479451 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -478.740751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.740751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860838 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -139.873 Base-Backbone interact. energy: 0.912 local terms energy: -130.560489 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 7.120 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.287386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.287386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355391 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.001 local terms energy: -167.133725 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -591.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874672 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.042 local terms energy: -163.533719 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.898 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.467149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955671 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.007 local terms energy: -165.947215 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.956852 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.176 local terms energy: -159.238331 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -586.841980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958849 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.000 local terms energy: -153.075202 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -533.476581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.476581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453673 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -145.651 Base-Backbone interact. energy: 1.210 local terms energy: -151.933143 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -39.530 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -534.301195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.301195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.443680 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -148.378 Base-Backbone interact. energy: 0.330 local terms energy: -136.545113 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -565.126234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225049 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.239 local terms energy: -145.736299 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -47.984 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -496.395818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.395818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189709 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -143.731 Base-Backbone interact. energy: 1.696 local terms energy: -104.129525 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -468.191496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.191496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.757787 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.250 local terms energy: -121.319737 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -36.656 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.455799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691392 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -163.536826 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.513362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609928 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.002 local terms energy: -158.856128 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954104 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.042 local terms energy: -164.398862 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -581.705338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779962 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.001 local terms energy: -159.659239 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -588.800824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.188236 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -161.320 Base-Backbone interact. energy: 1.908 local terms energy: -171.828116 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -543.375200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745486 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.873 local terms energy: -134.993738 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -529.948800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.948800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720486 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -154.719 Base-Backbone interact. energy: 0.580 local terms energy: -123.857315 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -514.687579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587052 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.727 local terms energy: -126.021868 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -554.205919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806068 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.012 local terms energy: -145.722427 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -455.773483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.773483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.509966 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.203 local terms energy: -112.843383 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.676091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864275 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.212 local terms energy: -157.788115 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.413 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -603.223699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489072 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.002 local terms energy: -171.801134 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -600.744962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.744962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850141 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.292 local terms energy: -153.271997 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.980 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: 236 Temperature: 1.050000 Total energy: -591.445686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.697824 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.217 local terms energy: -159.356734 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -548.090332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802513 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.273 local terms energy: -143.233790 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -573.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206927 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -160.632 Base-Backbone interact. energy: 1.084 local terms energy: -163.493682 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -491.730860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.730860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206690 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.001 local terms energy: -136.404280 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.647 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -518.854705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.047629 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -149.409 Base-Backbone interact. energy: 0.441 local terms energy: -135.609305 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -560.538211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910766 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.122 local terms energy: -153.212742 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -465.798959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.798959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.994617 (E_RNA) where: Base-Base interactions energy: -333.278 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.446 local terms energy: -142.162499 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -607.852777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052408 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.367825 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -600.992300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.296420 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.156 local terms energy: -151.013963 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.527 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -603.989070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.989070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170327 (E_RNA) where: Base-Base interactions energy: -446.721 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.449202 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -588.942805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.942805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279362 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.000 local terms energy: -157.787970 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -538.786209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.786209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523628 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -154.535 Base-Backbone interact. energy: 3.732 local terms energy: -138.507262 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.370 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -564.635559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.635559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.782720 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -160.671 Base-Backbone interact. energy: 3.034 local terms energy: -139.584208 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -519.037845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053365 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.831 local terms energy: -122.217831 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -559.372142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.674652 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.001 local terms energy: -138.798485 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -528.945858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.945858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.495145 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.093 local terms energy: -118.842994 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -470.835768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.835768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.584993 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.921 local terms energy: -125.942405 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 3.749 (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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -604.864105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039537 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.001 local terms energy: -162.968897 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.905 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -602.623960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878398 (E_RNA) where: Base-Base interactions energy: -448.768 where: short stacking energy: -178.792 Base-Backbone interact. energy: -0.240 local terms energy: -153.870946 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -593.990389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422061 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.001 local terms energy: -170.525602 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -591.441322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761280 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -156.988938 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -592.142210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.142210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372371 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.274889 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -532.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907541 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.621 local terms energy: -134.151540 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -566.020010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658077 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.002 local terms energy: -152.881123 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.266 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -528.584368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.584368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972977 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -146.377 Base-Backbone interact. energy: 1.694 local terms energy: -140.081048 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -482.577594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015684 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.331 local terms energy: -135.367304 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -514.515318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.548898 (E_RNA) where: Base-Base interactions energy: -378.379 where: short stacking energy: -139.797 Base-Backbone interact. energy: 0.404 local terms energy: -137.574173 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.162499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186998 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.003 local terms energy: -163.033013 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.908822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121677 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.000 local terms energy: -153.569103 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.066 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: 239 Temperature: 1.000000 Total energy: -601.387972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681042 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -169.677 Base-Backbone interact. energy: 0.327 local terms energy: -162.615548 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.406189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689334 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.006 local terms energy: -163.210908 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -586.738565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947444 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -159.821105 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.859 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.375625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707291 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.012 local terms energy: -151.022857 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.577 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: 239 Temperature: 1.200000 Total energy: -519.571177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.571177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910016 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.107 local terms energy: -135.288191 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -524.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986922 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -141.311 Base-Backbone interact. energy: 2.833 local terms energy: -138.989119 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -494.160575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.160575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.810420 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -139.308 Base-Backbone interact. energy: 0.182 local terms energy: -132.071264 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 7.650 (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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -512.289861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152749 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -143.853 Base-Backbone interact. energy: 0.837 local terms energy: -119.253196 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -609.179795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416600 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.001 local terms energy: -170.501096 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.381910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642925 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.156 local terms energy: -159.626824 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -598.548313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884207 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -170.478 Base-Backbone interact. energy: 2.574 local terms energy: -166.051113 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.336 (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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -585.766769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045789 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.014 local terms energy: -159.108934 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -584.801731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103130 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.004 local terms energy: -157.371860 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -577.073760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451573 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.005 local terms energy: -150.594781 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -519.334299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.334299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055783 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -146.927 Base-Backbone interact. energy: 1.301 local terms energy: -137.806590 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -504.185050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905587 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.052 local terms energy: -126.288019 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -514.935662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.935662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632047 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.065 local terms energy: -129.648886 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -457.343404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.343404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.325175 (E_RNA) where: Base-Base interactions energy: -338.284 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.246 local terms energy: -126.794891 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.159241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494108 (E_RNA) where: Base-Base interactions energy: -442.831 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.002 local terms energy: -164.661097 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.906170 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.042 local terms energy: -155.653549 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -599.769252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.067589 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.000 local terms energy: -158.860984 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.633 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.060359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519672 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.008 local terms energy: -161.609253 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -580.582091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798488 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.459539 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -574.207765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692951 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.005 local terms energy: -156.618581 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -523.526859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973831 (E_RNA) where: Base-Base interactions energy: -388.267 where: short stacking energy: -139.224 Base-Backbone interact. energy: -1.027 local terms energy: -134.679827 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -524.524721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.524721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004051 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -145.991 Base-Backbone interact. energy: 0.768 local terms energy: -133.563735 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -42.288 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -500.867589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.834676 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -137.469 Base-Backbone interact. energy: 0.024 local terms energy: -127.722584 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -477.801000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.703677 (E_RNA) where: Base-Base interactions energy: -354.662 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.046 local terms energy: -124.995022 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -607.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139129 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.016 local terms energy: -165.210066 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -597.926496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231751 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.008 local terms energy: -164.795162 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.633820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.064173 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.040 local terms energy: -169.886606 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -597.483934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551827 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.280 local terms energy: -159.445990 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.949 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -587.152980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371649 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.217 local terms energy: -149.512910 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -569.460575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661306 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -147.097392 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -537.901530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193910 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -144.975 Base-Backbone interact. energy: 1.019 local terms energy: -146.215529 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -518.354777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.354777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.660008 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -142.509 Base-Backbone interact. energy: 1.834 local terms energy: -136.014621 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -519.012509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000456 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -147.353 Base-Backbone interact. energy: 1.307 local terms energy: -130.458870 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -480.434753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.813463 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.199 local terms energy: -118.131262 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -610.838784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994276 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.003 local terms energy: -167.421799 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -597.817033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929820 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.005 local terms energy: -161.803340 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -589.335886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511130 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -166.521 Base-Backbone interact. energy: 1.494 local terms energy: -153.282404 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.979071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075867 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.001 local terms energy: -156.697368 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -575.721838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960045 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.001 local terms energy: -152.915186 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.233 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -543.583937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260437 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.019 local terms energy: -135.047522 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -576.376697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600674 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.116 local terms energy: -147.072014 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -514.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.127732 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -142.476 Base-Backbone interact. energy: 0.916 local terms energy: -127.737465 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -508.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061271 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -136.027 Base-Backbone interact. energy: -1.037 local terms energy: -126.729592 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -39.738 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -444.015969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.015969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.014843 (E_RNA) where: Base-Base interactions energy: -331.257 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.730 local terms energy: -117.028443 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -604.496379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521630 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -164.243200 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -600.231498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387495 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.001 local terms energy: -158.877089 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -591.610301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683558 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.000 local terms energy: -160.892268 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.168 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -587.607376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867530 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.042 local terms energy: -158.267834 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -583.278663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515711 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.291 local terms energy: -162.035101 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.695 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -526.980693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.872045 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -142.433 Base-Backbone interact. energy: 1.714 local terms energy: -134.797207 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -42.457 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -560.215254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604531 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.852 local terms energy: -147.021736 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -50.011 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -488.835281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.835281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.299955 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.054 local terms energy: -117.362786 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -511.992273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.992273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956741 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.419 local terms energy: -129.938539 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 1.964 (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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -458.608895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.608895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.946590 (E_RNA) where: Base-Base interactions energy: -356.987 where: short stacking energy: -123.703 Base-Backbone interact. energy: 3.471 local terms energy: -108.430157 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 3.338 (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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -597.390929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715712 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.122 local terms energy: -159.658753 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -598.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774643 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.046 local terms energy: -154.372157 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -591.190882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.190882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232865 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.198 local terms energy: -155.714281 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.530 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -589.050862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506357 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.004 local terms energy: -155.044003 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.643 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -574.083106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924407 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.241 local terms energy: -150.807002 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -566.275029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722489 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -160.564 Base-Backbone interact. energy: 0.408 local terms energy: -146.561373 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -46.632 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -533.836797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187860 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.090 local terms energy: -139.521029 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -500.744706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.744706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227629 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.175 local terms energy: -129.758608 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -504.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395658 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.560 local terms energy: -126.916600 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.367 (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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -470.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349230 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -131.326 Base-Backbone interact. energy: 0.590 local terms energy: -120.639939 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.929 (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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309799 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -163.025138 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.868601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177157 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.001 local terms energy: -167.707949 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -590.465819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717197 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.321 local terms energy: -156.899382 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.501643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967717 (E_RNA) where: Base-Base interactions energy: -428.511 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.455629 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -571.754475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105276 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.005 local terms energy: -152.362324 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -49.850 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.240286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627778 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.322 local terms energy: -150.679610 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.139 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -524.716479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.716479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.840422 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -142.944 Base-Backbone interact. energy: -1.000 local terms energy: -136.718901 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -41.283 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -521.966423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.966423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.575396 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.084 local terms energy: -125.904479 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -477.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.546461 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -130.366 Base-Backbone interact. energy: 0.354 local terms energy: -129.311137 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -501.525371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800719 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.035 local terms energy: -129.853412 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.870551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247073 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -176.842 Base-Backbone interact. energy: -0.222 local terms energy: -157.550781 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -605.634344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915115 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -170.952 Base-Backbone interact. energy: 0.713 local terms energy: -173.443559 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -590.399097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563650 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.001 local terms energy: -156.692436 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -593.278704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661938 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.003 local terms energy: -165.909992 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -50.777 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -578.470808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895045 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.042 local terms energy: -150.970685 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -51.892 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.134056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394894 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.015 local terms energy: -152.474373 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -524.307257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.687115 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -143.728 Base-Backbone interact. energy: 0.651 local terms energy: -139.946967 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -534.810511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.810511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032066 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.112 local terms energy: -125.963563 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -41.067 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -489.501770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.501770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.748150 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -130.959 Base-Backbone interact. energy: 0.166 local terms energy: -133.332663 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -471.338837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.981660 (E_RNA) where: Base-Base interactions energy: -353.332 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.236 local terms energy: -120.414007 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -37.015 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618654 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.011 local terms energy: -167.347516 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -604.009286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104071 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.004 local terms energy: -167.707450 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -602.191991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369904 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.157 local terms energy: -164.688139 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -586.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800021 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.243 local terms energy: -152.884834 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -589.542277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095613 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.002 local terms energy: -149.954302 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -581.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698734 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.014 local terms energy: -158.905436 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.659 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -526.640600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289067 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.128 local terms energy: -136.914536 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -43.136 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -508.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.471902 (E_RNA) where: Base-Base interactions energy: -375.512 where: short stacking energy: -143.264 Base-Backbone interact. energy: 0.346 local terms energy: -137.306311 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.390 (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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -492.202472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.202472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580732 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.206 local terms energy: -121.165098 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -487.863978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.863978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598568 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -132.970 Base-Backbone interact. energy: -1.101 local terms energy: -116.078022 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -603.246886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493267 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.006 local terms energy: -166.299345 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -608.486288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596751 (E_RNA) where: Base-Base interactions energy: -453.399 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.001 local terms energy: -155.921314 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.953359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138943 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.002 local terms energy: -155.512540 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -586.566923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829417 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.219 local terms energy: -157.872597 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.794 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -597.977734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122135 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.009 local terms energy: -168.843054 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.600 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -581.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002625 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.684859 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.247 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -518.789694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405057 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -137.368 Base-Backbone interact. energy: 0.465 local terms energy: -133.065347 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -506.727240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.524918 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -138.543 Base-Backbone interact. energy: 0.331 local terms energy: -137.320271 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -497.569564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122467 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.314 local terms energy: -115.237852 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -490.366882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.366882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.008053 (E_RNA) where: Base-Base interactions energy: -364.770 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.893 local terms energy: -129.130879 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -608.712842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767297 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.046 local terms energy: -167.431411 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -608.082367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271987 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.122 local terms energy: -169.123055 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -598.931031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106193 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.001 local terms energy: -173.046049 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -597.393015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.393015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834308 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.003 local terms energy: -160.110020 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.476 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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -579.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052250 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.002 local terms energy: -151.262980 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.871 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454875 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.000 local terms energy: -148.228947 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.169 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -529.032895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506026 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.055 local terms energy: -137.549127 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -41.499 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -503.951802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917008 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -135.614 Base-Backbone interact. energy: 2.124 local terms energy: -135.302838 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -512.236976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.236976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865271 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -135.603 Base-Backbone interact. energy: 0.410 local terms energy: -135.187222 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -482.980528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.980528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.677125 (E_RNA) where: Base-Base interactions energy: -351.242 where: short stacking energy: -135.623 Base-Backbone interact. energy: 0.975 local terms energy: -134.410349 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.728695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.850800 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.122 local terms energy: -160.378669 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930965 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.125 local terms energy: -158.142625 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -601.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514115 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.015 local terms energy: -165.607108 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.668329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700592 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.002 local terms energy: -159.068956 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -51.069 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -591.472033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615065 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.004 local terms energy: -163.124414 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -534.133133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.963822 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -152.572 Base-Backbone interact. energy: 0.685 local terms energy: -133.336450 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -568.175800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602315 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.211 local terms energy: -156.625992 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.369206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.369206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128127 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -141.134 Base-Backbone interact. energy: 0.789 local terms energy: -138.103757 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -37.445 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -515.202230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.202230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.943181 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -142.833 Base-Backbone interact. energy: 6.907 local terms energy: -131.536758 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -478.353371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.353371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.721615 (E_RNA) where: Base-Base interactions energy: -356.091 where: short stacking energy: -135.457 Base-Backbone interact. energy: 1.546 local terms energy: -126.176694 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.883 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.662143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.662143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.797320 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.001 local terms energy: -171.861163 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886864 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -164.268996 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.946352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956900 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.002 local terms energy: -162.084546 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.156 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.356013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484034 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.002 local terms energy: -156.536581 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.198136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921618 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.786 local terms energy: -163.579021 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.313 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -531.685248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.685248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146886 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -151.802 Base-Backbone interact. energy: 0.208 local terms energy: -129.559124 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -40.494 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -570.190524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877698 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.002 local terms energy: -149.745205 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -526.450669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.450669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147240 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -149.585 Base-Backbone interact. energy: -2.276 local terms energy: -132.077675 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -44.099 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: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -501.029836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.029836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645862 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -131.494 Base-Backbone interact. energy: 4.662 local terms energy: -132.350340 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -495.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318391 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.882 local terms energy: -133.284418 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.402161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686477 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.000 local terms energy: -162.688084 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.673931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.950306 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -166.479326 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -51.295 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: 253 Temperature: 1.000000 Total energy: -597.115360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420625 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -167.827 Base-Backbone interact. energy: 0.257 local terms energy: -153.655121 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -591.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883199 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.000 local terms energy: -160.406138 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.331 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.082947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626420 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -160.798 Base-Backbone interact. energy: 1.013 local terms energy: -158.506440 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -574.405219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856212 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.130 local terms energy: -153.384863 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -522.187752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025063 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.463 local terms energy: -124.308233 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -526.929958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.777897 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -152.741 Base-Backbone interact. energy: 0.396 local terms energy: -129.741125 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -513.114900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.114900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080853 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -142.299 Base-Backbone interact. energy: 0.735 local terms energy: -129.444796 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -41.269 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -505.444716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.444716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.784147 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -150.632 Base-Backbone interact. energy: 1.848 local terms energy: -126.699085 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.978737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.978737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273288 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.279 local terms energy: -168.470849 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -600.378386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801960 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.000 local terms energy: -158.600440 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -600.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878561 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.002 local terms energy: -168.042664 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -589.772106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032710 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.241 local terms energy: -153.029781 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -590.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500595 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.122 local terms energy: -152.950793 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.256 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: 254 Temperature: 1.150000 Total energy: -564.747975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306507 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.013 local terms energy: -148.539346 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -528.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.313205 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.079 local terms energy: -140.056792 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -42.393 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -512.847360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.847360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134049 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.877 local terms energy: -127.315411 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -505.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.866171 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -141.673 Base-Backbone interact. energy: 6.214 local terms energy: -130.730022 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -489.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962847 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -143.020 Base-Backbone interact. energy: 0.646 local terms energy: -112.810783 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -617.353548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.353548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766469 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -175.871 Base-Backbone interact. energy: -0.240 local terms energy: -169.451477 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -604.921102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222884 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.002 local terms energy: -166.358355 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -591.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555034 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.000 local terms energy: -168.485085 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -49.782 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -595.478721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095331 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.000 local terms energy: -166.233794 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.351037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870452 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -149.533587 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -557.241970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859199 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.193 local terms energy: -145.458983 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -523.433241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.433241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.831703 (E_RNA) where: Base-Base interactions energy: -392.068 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.171 local terms energy: -131.592745 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -518.673040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000158 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.285 local terms energy: -132.775827 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -508.979792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.979792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519053 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -140.027 Base-Backbone interact. energy: 1.380 local terms energy: -127.311837 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.930 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -498.639477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078610 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.580 local terms energy: -133.634495 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -606.368728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527588 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.235887 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.159 (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: 256 Temperature: 0.950000 Total energy: -607.078372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166086 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.000 local terms energy: -163.370057 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.482 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -603.596922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.596922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868141 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.000 local terms energy: -159.625934 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.336 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -586.558263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011387 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.002 local terms energy: -155.558497 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -567.910636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383987 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.016 local terms energy: -147.802173 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -574.342937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485275 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.008 local terms energy: -153.260846 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -502.435352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.435352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861502 (E_RNA) where: Base-Base interactions energy: -380.067 where: short stacking energy: -147.260 Base-Backbone interact. energy: 0.342 local terms energy: -126.029625 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -521.364690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.364690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.937131 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -147.908 Base-Backbone interact. energy: 0.035 local terms energy: -120.789574 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.485 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -522.718248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.718248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.646084 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -145.070 Base-Backbone interact. energy: 0.465 local terms energy: -134.821224 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -506.197581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.197581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.140107 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -142.589 Base-Backbone interact. energy: 3.273 local terms energy: -134.317634 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -612.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314026 (E_RNA) where: Base-Base interactions energy: -453.729 where: short stacking energy: -177.007 Base-Backbone interact. energy: -0.164 local terms energy: -158.421196 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -51.708 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -608.699783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.699783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.776812 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.280 local terms energy: -163.105437 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -596.066096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.066096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430036 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -158.730514 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.319 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -599.682946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289220 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.004 local terms energy: -165.845918 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.519843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826875 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.487 local terms energy: -151.916938 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177111 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.816 local terms energy: -144.168404 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.512 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -536.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.656618 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -149.037 Base-Backbone interact. energy: -1.413 local terms energy: -141.111613 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.748 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -528.656616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.656616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.572437 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -148.598 Base-Backbone interact. energy: 1.453 local terms energy: -132.678430 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -514.079018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.079018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879308 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -148.069 Base-Backbone interact. energy: 0.515 local terms energy: -132.517808 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -40.938 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: 257 Temperature: 1.350000 Total energy: -480.496447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.496447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.813123 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -131.485 Base-Backbone interact. energy: 0.068 local terms energy: -126.998721 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -617.430033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.430033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742122 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.002 local terms energy: -178.952551 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -599.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850153 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.003 local terms energy: -155.638591 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.518174 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.000 local terms energy: -160.327583 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.134 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -598.697951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793163 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.006 local terms energy: -162.636746 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -587.765489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884364 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.042 local terms energy: -155.812647 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -577.751820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006870 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.009 local terms energy: -155.226800 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -530.446624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.446624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852267 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -146.965 Base-Backbone interact. energy: 1.136 local terms energy: -124.633950 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -515.017294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.543432 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -142.685 Base-Backbone interact. energy: -1.087 local terms energy: -131.347639 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -40.733 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -503.874095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.874095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429688 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.100 local terms energy: -125.488511 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -38.683 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -478.914353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.914353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906795 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -140.893 Base-Backbone interact. energy: 2.416 local terms energy: -129.044916 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.711397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.711397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030554 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.000 local terms energy: -165.566750 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.386064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.386064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.431188 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.003 local terms energy: -161.128037 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.135 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -593.198821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386132 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.000 local terms energy: -156.547916 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.988 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.198958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740323 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.048 local terms energy: -157.543586 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.750 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -574.060603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097283 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.239 local terms energy: -146.220177 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -545.373973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811952 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -151.278 Base-Backbone interact. energy: -1.353 local terms energy: -139.587103 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -38.226 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -570.217999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789412 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -146.878048 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -527.325268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.804365 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -150.077 Base-Backbone interact. energy: 1.097 local terms energy: -141.032368 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.058 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -505.171590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.171590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.380317 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -139.862 Base-Backbone interact. energy: 1.853 local terms energy: -131.617949 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -486.433324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.433324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934288 (E_RNA) where: Base-Base interactions energy: -358.309 where: short stacking energy: -136.147 Base-Backbone interact. energy: 1.986 local terms energy: -131.611797 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -604.961800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150885 (E_RNA) where: Base-Base interactions energy: -442.194 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.041 local terms energy: -163.090623 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -605.176029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291714 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.000 local terms energy: -158.494574 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -604.715808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852762 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.307352 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -52.017 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: 260 Temperature: 1.050000 Total energy: -592.029217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194201 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.159 local terms energy: -150.623503 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.868 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -576.260072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434522 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -137.400576 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -545.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277273 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -156.568 Base-Backbone interact. energy: 0.397 local terms energy: -135.078070 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -525.455764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.167154 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -145.608 Base-Backbone interact. energy: 0.850 local terms energy: -131.304025 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -567.215578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359716 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.006 local terms energy: -134.781456 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -49.629 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -497.370571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.370571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682038 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -143.239 Base-Backbone interact. energy: 2.939 local terms energy: -122.834745 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -495.194838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259181 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -146.013 Base-Backbone interact. energy: -1.602 local terms energy: -122.326409 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -606.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609049 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.000 local terms energy: -163.644016 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.913 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.509417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.509417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784455 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.002 local terms energy: -162.845415 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.886 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -602.262103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434538 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.041 local terms energy: -157.545269 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.804619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266951 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.169 local terms energy: -157.243314 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.706 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -572.042790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.579917 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.425433 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -541.110889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858698 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -146.187 Base-Backbone interact. energy: 1.866 local terms energy: -146.621362 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -518.939968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422754 (E_RNA) where: Base-Base interactions energy: -394.957 where: short stacking energy: -146.816 Base-Backbone interact. energy: 1.902 local terms energy: -126.367341 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -37.518 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -559.271675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416480 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -141.893260 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -492.708435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.708435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781119 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.017 local terms energy: -135.168231 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -36.889 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -484.169738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618365 (E_RNA) where: Base-Base interactions energy: -360.780 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.223 local terms energy: -128.614589 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841383 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.042 local terms energy: -160.091028 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.031734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.363798 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.584 local terms energy: -163.825831 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -598.115908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462779 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.041 local terms energy: -160.277190 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.688 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -596.548502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989114 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.000 local terms energy: -161.015211 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -577.331689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824226 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.003 local terms energy: -147.599009 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -547.189448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589183 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -150.223 Base-Backbone interact. energy: 0.439 local terms energy: -135.902933 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -40.994 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -557.617743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006482 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.214418 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.055 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -529.440138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.883422 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -151.242 Base-Backbone interact. energy: -1.324 local terms energy: -143.292558 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.836 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -525.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849350 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -143.859 Base-Backbone interact. energy: -1.013 local terms energy: -136.620647 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.818 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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -486.051609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.051609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.239004 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -139.826 Base-Backbone interact. energy: 7.644 local terms energy: -121.799888 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.423 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.462647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.462647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.520819 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.003 local terms energy: -165.895885 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.798 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -599.056090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333981 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.122 local terms energy: -167.026188 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -588.132685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694393 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.003 local terms energy: -151.957767 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -47.547 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -596.384456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502635 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.852787 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -52.055 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -575.116639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326946 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.002 local terms energy: -147.783241 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -48.653 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -572.124980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510871 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -151.291057 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -49.163 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -535.745795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.745795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099003 (E_RNA) where: Base-Base interactions energy: -397.080 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.786 local terms energy: -139.232812 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 1.353 (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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -515.521817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.521817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151933 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.175 local terms energy: -120.042148 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -507.996621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481817 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.648 local terms energy: -130.626660 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -37.425 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -471.803017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.803017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.590649 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.159 local terms energy: -124.933238 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -607.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886236 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.047 local terms energy: -164.650101 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086854 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.000 local terms energy: -165.316952 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.892 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: 264 Temperature: 1.000000 Total energy: -597.394152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617065 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.000 local terms energy: -154.704301 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.273820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518369 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.002 local terms energy: -159.634818 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -46.970 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -583.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779731 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -166.846 Base-Backbone interact. energy: 0.669 local terms energy: -159.363811 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -48.879 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -575.439905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739393 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.003 local terms energy: -147.071744 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -531.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.698721 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -148.400 Base-Backbone interact. energy: 0.089 local terms energy: -133.118481 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -39.063 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -526.064602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775845 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.504 local terms energy: -135.443072 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -495.369531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.369531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359773 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -138.810 Base-Backbone interact. energy: 0.964 local terms energy: -137.893057 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -510.523624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.523624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796625 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -145.310 Base-Backbone interact. energy: 1.658 local terms energy: -119.853396 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -39.957 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -607.910475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128029 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.000 local terms energy: -162.205088 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -609.510212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792234 (E_RNA) where: Base-Base interactions energy: -454.701 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.007 local terms energy: -155.084078 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.639091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724758 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.091451 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.942 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: 265 Temperature: 1.050000 Total energy: -584.042665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278402 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.445 local terms energy: -167.467483 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.561 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -581.764840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043631 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.042 local terms energy: -156.920952 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.379 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -567.313228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045031 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.000 local terms energy: -150.186972 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -535.943012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.943012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.659575 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.179 local terms energy: -136.241288 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -501.729534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.729534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.907442 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -137.678 Base-Backbone interact. energy: 3.235 local terms energy: -127.765260 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -518.265494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028648 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -145.083 Base-Backbone interact. energy: 0.010 local terms energy: -131.808216 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -503.202410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.202410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592434 (E_RNA) where: Base-Base interactions energy: -369.825 where: short stacking energy: -136.548 Base-Backbone interact. energy: 0.098 local terms energy: -133.865592 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.938798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439576 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.158 local terms energy: -166.999363 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.429 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.418396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526587 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.000 local terms energy: -159.809623 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.680 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -602.747096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190651 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.767766 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.990 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -583.583838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970557 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.001 local terms energy: -150.842073 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -46.919 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: 266 Temperature: 1.100000 Total energy: -581.139696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520343 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.001 local terms energy: -148.239700 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -573.990539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201985 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.593003 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.283 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -534.634653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.634653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059289 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -148.114 Base-Backbone interact. energy: 0.400 local terms energy: -148.974181 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -519.697742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.697742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227313 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -144.639 Base-Backbone interact. energy: 0.141 local terms energy: -134.547206 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -524.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108046 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.193 local terms energy: -132.976432 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -509.753063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.753063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047682 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -137.119 Base-Backbone interact. energy: 1.059 local terms energy: -127.801167 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -39.139 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -614.711676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024381 (E_RNA) where: Base-Base interactions energy: -451.852 where: short stacking energy: -176.829 Base-Backbone interact. energy: -0.082 local terms energy: -163.089795 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305458 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -176.471 Base-Backbone interact. energy: -0.041 local terms energy: -165.067843 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -597.359412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520633 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.002 local terms energy: -154.403024 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.912 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278287 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.631 local terms energy: -153.841958 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.190 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -601.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253157 (E_RNA) where: Base-Base interactions energy: -442.698 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.010 local terms energy: -158.544608 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -572.171265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716316 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.002 local terms energy: -148.653618 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -542.734371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742369 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -155.218 Base-Backbone interact. energy: -1.305 local terms energy: -145.816132 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -514.996524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.996524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.780944 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.047 local terms energy: -132.236732 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -38.701 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: 267 Temperature: 1.300000 Total energy: -519.147252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.393325 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.472 local terms energy: -134.131400 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -491.658927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.299782 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -149.618 Base-Backbone interact. energy: 0.864 local terms energy: -122.432590 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -606.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422491 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.042 local terms energy: -165.459673 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -601.136189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322598 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.014 local terms energy: -159.574052 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.058 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: 268 Temperature: 1.000000 Total energy: -603.972808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.972808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086966 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.001 local terms energy: -165.511083 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.490 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -582.839926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.977593 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.042 local terms energy: -162.028335 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -591.458922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.703342 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.000 local terms energy: -148.197369 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -576.177341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256681 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.239 local terms energy: -152.919865 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.739 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -532.137093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.137093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244481 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.552 local terms energy: -144.749489 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -501.796945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319223 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -139.819 Base-Backbone interact. energy: 1.183 local terms energy: -124.169295 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -35.641 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -521.681878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956848 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -153.307 Base-Backbone interact. energy: 2.850 local terms energy: -134.622671 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -44.048 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -499.588300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.588300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445618 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -132.723 Base-Backbone interact. energy: 1.782 local terms energy: -136.438971 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307655 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.017 local terms energy: -169.402476 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.129 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.257765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583777 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.000 local terms energy: -166.920461 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -609.555651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.555651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.774523 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -179.449 Base-Backbone interact. energy: -0.001 local terms energy: -167.351377 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -591.803282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997338 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.001 local terms energy: -150.268032 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.249248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598546 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.000 local terms energy: -158.172790 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.252 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -541.921635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.921635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775172 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.317 local terms energy: -138.048071 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -564.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533522 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.217 local terms energy: -138.984453 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -515.343211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168302 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -149.879 Base-Backbone interact. energy: 0.985 local terms energy: -127.037236 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -476.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552231 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -129.797 Base-Backbone interact. energy: 2.639 local terms energy: -131.402318 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -508.608347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695328 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.493 local terms energy: -136.387810 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.452421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573980 (E_RNA) where: Base-Base interactions energy: -448.888 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.684555 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -606.984931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034785 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.017 local terms energy: -165.977531 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -603.304465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448428 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.002 local terms energy: -161.466051 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -594.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679933 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.479 local terms energy: -160.594010 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.385 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: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -585.224989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475575 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.003 local terms energy: -163.607736 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -541.340007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.340007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583724 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -148.949 Base-Backbone interact. energy: -1.676 local terms energy: -128.561222 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -568.536887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.964558 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.003 local terms energy: -146.206522 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -536.287449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021092 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.043 local terms energy: -139.480423 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -509.246742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921225 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -139.184 Base-Backbone interact. energy: 5.486 local terms energy: -130.653397 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -39.780 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -485.918169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.918169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094990 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -139.995 Base-Backbone interact. energy: 2.695 local terms energy: -117.426788 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -613.162492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.348088 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.001 local terms energy: -170.289969 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.580 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -596.005410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161196 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.168 local terms energy: -154.946392 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.446425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626068 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.001 local terms energy: -158.180120 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.234897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522188 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -155.259278 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -582.348398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.656970 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -156.290619 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -585.218741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378245 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.217 local terms energy: -153.585730 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -527.127520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.127520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000659 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -150.122 Base-Backbone interact. energy: 4.157 local terms energy: -136.057374 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.873 (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: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -530.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371141 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -149.936 Base-Backbone interact. energy: 0.477 local terms energy: -141.205127 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -502.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235581 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.891 local terms energy: -125.792905 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -498.007523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645464 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.028 local terms energy: -122.574789 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -607.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711106 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -177.422 Base-Backbone interact. energy: -0.000 local terms energy: -159.440855 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.140 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: 272 Temperature: 0.950000 Total energy: -611.159674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.572251 (E_RNA) where: Base-Base interactions energy: -451.517 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.000 local terms energy: -160.055238 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.454737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732140 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -160.992384 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -592.479882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619701 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.165 local terms energy: -156.088366 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -595.277344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343901 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.059822 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.895 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -570.122877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937550 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.281 local terms energy: -155.686538 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -539.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.199099 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.343 local terms energy: -142.487667 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -506.464224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.464224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020109 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.920 local terms energy: -126.180810 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.556 (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: 272 Temperature: 1.300000 Total energy: -497.651530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.651530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.440470 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.059 local terms energy: -108.165661 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -32.740 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -494.875787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.875787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259638 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.754 local terms energy: -126.880189 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.903 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.839078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.839078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130813 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.211 local terms energy: -166.800312 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.548 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: 273 Temperature: 0.950000 Total energy: -601.433493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.583295 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.576 local terms energy: -164.046793 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.514 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -600.333770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611722 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -157.905680 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.480 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -586.757544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096062 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.007 local terms energy: -159.316687 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -588.925380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031174 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.043 local terms energy: -163.696812 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.857 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -542.486289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.825011 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.044 local terms energy: -139.259936 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -41.417 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.949791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477233 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.002 local terms energy: -152.115347 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -506.607195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.356293 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -134.801 Base-Backbone interact. energy: 0.742 local terms energy: -134.420834 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -501.318179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267572 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -136.988 Base-Backbone interact. energy: 1.904 local terms energy: -131.215990 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -505.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283018 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -136.332 Base-Backbone interact. energy: 1.305 local terms energy: -129.281256 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -39.605 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -615.305648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.305648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.384096 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.000 local terms energy: -168.126039 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.848 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: 274 Temperature: 0.950000 Total energy: -598.491631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577595 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.001 local terms energy: -155.794007 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.768527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169570 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.157 local terms energy: -160.227382 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -588.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643640 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.280 local terms energy: -151.705567 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -586.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128279 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.011 local terms energy: -161.248175 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.445 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -549.086097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.086097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521885 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.219 local terms energy: -154.460391 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -569.556677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587339 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -168.942 Base-Backbone interact. energy: 0.761 local terms energy: -138.535948 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -47.718 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.839933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.839933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298437 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.310 local terms energy: -130.056565 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -531.535189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210744 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -153.210 Base-Backbone interact. energy: -1.255 local terms energy: -142.618126 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -39.868 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -505.581677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.581677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811389 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -148.065 Base-Backbone interact. energy: 5.595 local terms energy: -117.269048 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.557 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.091973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305925 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -169.615 Base-Backbone interact. energy: 1.752 local terms energy: -163.204981 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.732 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.149790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.599780 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.001 local terms energy: -165.736966 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.005 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -588.992204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144009 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.003 local terms energy: -153.876505 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.001 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: 275 Temperature: 1.050000 Total energy: -594.874778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283728 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.277 local terms energy: -157.959217 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -591.498213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909025 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.000 local terms energy: -161.289857 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -566.562211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045009 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.005 local terms energy: -148.740467 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -541.192036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706697 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.476 local terms energy: -133.630059 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -520.558729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.558729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.370899 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -141.338 Base-Backbone interact. energy: 0.616 local terms energy: -125.771341 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -494.300164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.300164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.817800 (E_RNA) where: Base-Base interactions energy: -376.158 where: short stacking energy: -148.564 Base-Backbone interact. energy: 1.267 local terms energy: -120.926539 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -478.787107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383220 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.164 local terms energy: -119.996485 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -621.643880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.027729 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.000 local terms energy: -171.196731 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -607.461123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.461123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625155 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.633 local terms energy: -162.357102 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.840 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -597.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885338 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.358374 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.321436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.364514 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.159 local terms energy: -145.304261 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -49.321 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -571.994601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311321 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.126 local terms energy: -143.499248 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -588.843966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993269 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.003 local terms energy: -165.365275 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -544.047381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266380 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -149.759 Base-Backbone interact. energy: -1.108 local terms energy: -133.406499 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -533.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.945171 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -148.720 Base-Backbone interact. energy: 0.046 local terms energy: -130.580039 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -38.651 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -510.512943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891750 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -136.854 Base-Backbone interact. energy: 0.247 local terms energy: -132.191403 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -492.863724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300061 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -147.294 Base-Backbone interact. energy: 0.942 local terms energy: -115.942227 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -614.723605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.723605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.948044 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.122 local terms energy: -170.952928 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -607.282358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.282358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415845 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.003 local terms energy: -162.312352 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.471 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: 277 Temperature: 1.000000 Total energy: -598.124426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431142 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.001 local terms energy: -162.377614 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949151 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -154.086343 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.515 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.465861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042548 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.528 local terms energy: -153.036118 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851585 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.608 local terms energy: -149.547871 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.726 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -530.841211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198799 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -153.664 Base-Backbone interact. energy: 1.476 local terms energy: -124.987480 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.803 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -526.838238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216091 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.214 local terms energy: -127.669123 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -530.463236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532243 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -153.881 Base-Backbone interact. energy: 0.645 local terms energy: -125.482714 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -493.588571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.588571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.166637 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.132 local terms energy: -121.774852 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.038203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483549 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.197 local terms energy: -162.521836 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -608.810538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.810538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092305 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.042 local terms energy: -164.571752 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -52.191 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: 278 Temperature: 1.000000 Total energy: -593.245318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664385 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.009 local terms energy: -160.071600 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -589.233762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610483 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.002 local terms energy: -162.394053 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.141 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -586.287408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.287408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800215 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.008 local terms energy: -158.281617 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -576.090829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193058 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.043 local terms energy: -145.970674 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.085 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -537.358109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726821 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -143.658 Base-Backbone interact. energy: -1.878 local terms energy: -133.995645 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -37.775 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -515.424692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.424692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.787232 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -145.789 Base-Backbone interact. energy: 2.232 local terms energy: -128.861610 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -494.079979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.243553 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.191 local terms energy: -130.711833 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -498.860461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.090904 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.596 local terms energy: -119.390810 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.367911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387018 (E_RNA) where: Base-Base interactions energy: -449.087 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.002 local terms energy: -159.298610 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.639703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.639703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012955 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.001 local terms energy: -163.107231 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -598.485211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989359 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.205 local terms energy: -164.708983 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -589.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611513 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -158.958087 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -600.453053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591219 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.004 local terms energy: -165.634764 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -567.778911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639303 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.003 local terms energy: -151.389866 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -534.586098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.179143 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.298 local terms energy: -134.133003 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -38.913 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -517.833322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.833322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.139908 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -144.816 Base-Backbone interact. energy: 4.093 local terms energy: -124.130193 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -44.076 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -515.545473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.545473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979494 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.547 local terms energy: -125.063994 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -492.579853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.579853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189013 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -133.009 Base-Backbone interact. energy: -1.128 local terms energy: -126.679373 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.572864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.572864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742838 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.001 local terms energy: -169.662337 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -608.698257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043475 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -167.459030 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -50.435 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -592.428914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716520 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.214 local terms energy: -158.009561 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.020 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -589.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510164 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.000 local terms energy: -160.097173 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -573.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477330 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.002 local terms energy: -154.284636 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -578.173697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432639 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -149.909180 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.162 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -523.465661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.465661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684439 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.204 local terms energy: -127.096435 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -507.660052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.336276 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -138.444 Base-Backbone interact. energy: 0.775 local terms energy: -137.119700 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -39.004 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -522.965986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.614008 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -151.784 Base-Backbone interact. energy: 2.418 local terms energy: -138.974325 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.648 (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: 280 Temperature: 1.350000 Total energy: -504.535906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711608 (E_RNA) where: Base-Base interactions energy: -374.852 where: short stacking energy: -142.956 Base-Backbone interact. energy: 5.435 local terms energy: -138.294965 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 3.176 (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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -613.061814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352885 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.001 local terms energy: -175.380796 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.648158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119286 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.002 local terms energy: -156.392266 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.222664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361342 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.004 local terms energy: -156.048443 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.790 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.835958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.835958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202935 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.003 local terms energy: -151.781130 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -50.379 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -591.462693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.462693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153754 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.787 local terms energy: -156.776815 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -528.729543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.729543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091412 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -145.309 Base-Backbone interact. energy: 1.971 local terms energy: -144.113247 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -42.130 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -572.847386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066665 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.041 local terms energy: -139.095781 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -528.691283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733373 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.804 local terms energy: -132.308119 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -513.658265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976139 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -135.798 Base-Backbone interact. energy: -1.672 local terms energy: -127.532089 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -498.588663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.318651 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.022 local terms energy: -130.550026 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -39.568 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -611.953215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.953215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113104 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.003 local terms energy: -169.265905 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.917 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -602.103585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231189 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.000 local terms energy: -159.832609 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.072 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -605.809602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.809602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884300 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.000 local terms energy: -162.558125 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -50.871 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367791 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.001 local terms energy: -153.740824 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -583.550733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191213 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -158.012324 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.286 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -542.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006191 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.093 local terms energy: -141.979532 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -565.650068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830374 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.002 local terms energy: -140.800290 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -514.996831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.996831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994107 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.184 local terms energy: -134.803683 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -521.717670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.515359 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -137.859 Base-Backbone interact. energy: -1.392 local terms energy: -128.242593 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -502.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.139127 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -139.445 Base-Backbone interact. energy: 0.118 local terms energy: -131.716338 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.124 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -603.153828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283934 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.001 local terms energy: -169.387508 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.813520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.941677 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.005 local terms energy: -161.445619 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.950 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.791007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.961580 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.575 local terms energy: -164.595516 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.014 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: 283 Temperature: 1.050000 Total energy: -581.777115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259969 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -155.394500 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -590.702581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771135 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.001 local terms energy: -157.173308 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -580.682901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888565 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.001 local terms energy: -147.972998 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.211 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: 283 Temperature: 1.200000 Total energy: -531.341770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732152 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -142.596 Base-Backbone interact. energy: 0.644 local terms energy: -146.394063 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -507.812286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.812286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255419 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.580 local terms energy: -132.104763 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.443 (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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -517.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.308282 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -145.515 Base-Backbone interact. energy: 1.947 local terms energy: -127.677540 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -494.822598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.822598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.783164 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -141.050 Base-Backbone interact. energy: 1.926 local terms energy: -124.801743 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -603.231674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340073 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -171.602 Base-Backbone interact. energy: 0.245 local terms energy: -160.045091 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.453784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.453784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630622 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.002 local terms energy: -157.143914 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -52.065 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.723355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995954 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.003 local terms energy: -157.188670 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.033721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135237 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.002 local terms energy: -161.180679 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.202 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: 284 Temperature: 1.100000 Total energy: -588.391056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632119 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -161.123849 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.126 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: 284 Temperature: 1.150000 Total energy: -580.889823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489385 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.169 local terms energy: -156.283111 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -530.781619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.781619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.711496 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -149.327 Base-Backbone interact. energy: 4.254 local terms energy: -139.596891 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -533.386904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601009 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.659 local terms energy: -138.582157 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -40.152 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -513.175107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451815 (E_RNA) where: Base-Base interactions energy: -388.267 where: short stacking energy: -143.937 Base-Backbone interact. energy: 0.376 local terms energy: -125.560481 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -36.438 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -493.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189158 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.018 local terms energy: -129.772929 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 2.595 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -614.183207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.418121 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.001 local terms energy: -170.609942 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -604.011558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661276 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.001 local terms energy: -165.493019 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -598.874454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.038276 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.643 local terms energy: -162.324734 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.519493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.519493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639919 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.001 local terms energy: -165.978687 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -51.269 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -592.259924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446410 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.031 local terms energy: -154.819697 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -562.892891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339767 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.003 local terms energy: -144.763795 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.510 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -508.914398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317386 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.442 local terms energy: -131.786670 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -38.574 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -516.801491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.801491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.238947 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.286 local terms energy: -127.112885 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.115 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -519.218421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403097 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -145.397 Base-Backbone interact. energy: 0.997 local terms energy: -139.441208 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -42.236 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -475.352866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.352866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350097 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.567 local terms energy: -125.406408 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -607.652524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760392 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.002 local terms energy: -158.117843 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -603.138744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.138744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.683719 (E_RNA) where: Base-Base interactions energy: -441.518 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.003 local terms energy: -162.162525 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -603.884197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995717 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.000 local terms energy: -161.324916 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -595.709830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979614 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.122 local terms energy: -161.576505 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -581.885350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146189 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.019 local terms energy: -148.466516 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -575.526000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639707 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.075 local terms energy: -143.311141 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -526.701292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.701292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.330765 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -153.223 Base-Backbone interact. energy: 4.782 local terms energy: -134.760240 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.990 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -520.877269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.739503 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.477 local terms energy: -139.184478 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -518.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.058005 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -146.175 Base-Backbone interact. energy: 0.787 local terms energy: -124.853886 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -496.462635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.659514 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -137.534 Base-Backbone interact. energy: 3.052 local terms energy: -133.709334 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.125087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.245907 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -167.813867 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -618.093309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.093309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.223709 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.003 local terms energy: -170.059724 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.743 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -593.408553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548790 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.237 local terms energy: -160.214961 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -582.161791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286030 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.416 local terms energy: -146.003692 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -587.266682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406955 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.575 local terms energy: -153.617008 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -540.236851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517662 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -147.002 Base-Backbone interact. energy: 0.891 local terms energy: -141.148854 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -40.490 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -578.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542537 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.002 local terms energy: -156.879416 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.869 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -503.302071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.302071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292709 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.226 local terms energy: -134.144451 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -40.595 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -508.705514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170559 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.853 local terms energy: -133.523504 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -480.855281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458734 (E_RNA) where: Base-Base interactions energy: -365.532 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.630 local terms energy: -117.296269 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. 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: -608.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391808 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.158 local terms energy: -166.662758 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.724 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -599.054206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376246 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.498362 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -590.319899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423983 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.241 local terms energy: -156.252498 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -595.897731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119872 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -166.447179 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -48.355 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -594.149344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320856 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.042 local terms energy: -154.185940 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -533.230210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.504850 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.542 local terms energy: -143.341583 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.375382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880582 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.075 local terms energy: -146.761318 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -515.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626723 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -143.244 Base-Backbone interact. energy: 1.062 local terms energy: -128.777600 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -515.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557459 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -143.841 Base-Backbone interact. energy: 1.337 local terms energy: -134.888481 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -471.523349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.523349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064476 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -128.668 Base-Backbone interact. energy: 1.993 local terms energy: -130.456962 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -611.371397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648481 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -176.304 Base-Backbone interact. energy: -0.001 local terms energy: -169.101694 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.920 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: 289 Temperature: 0.950000 Total energy: -602.758333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050534 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.008 local terms energy: -159.694113 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -602.448371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025515 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.000 local terms energy: -168.313169 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -50.115 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -593.693671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213755 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.003 local terms energy: -158.640699 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -590.002973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323112 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.239 local terms energy: -161.525455 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -572.808192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.808192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473103 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.001 local terms energy: -147.561623 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -510.459989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.459989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.284390 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.420 local terms energy: -129.754196 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -530.965664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.965664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045777 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.525 local terms energy: -144.847629 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -501.481244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.945809 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -149.228 Base-Backbone interact. energy: 0.231 local terms energy: -118.536325 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -485.476885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.476885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076311 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -131.572 Base-Backbone interact. energy: 0.247 local terms energy: -134.393370 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -612.716771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.716771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.077079 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.157 local terms energy: -167.612298 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.630683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171874 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.010 local terms energy: -162.469240 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -599.154590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286930 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.024 local terms energy: -162.721163 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -52.537 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -591.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481226 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -157.597853 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -585.555258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020355 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.002 local terms energy: -158.066484 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -577.010029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362600 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.006 local terms energy: -149.148214 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -533.014203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.014203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961641 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.101 local terms energy: -146.452287 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -507.936271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.936271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.225425 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.392 local terms energy: -132.607824 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -495.053504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.627388 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -140.581 Base-Backbone interact. energy: 1.368 local terms energy: -122.423898 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.426 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -512.449514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.449514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.724980 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -148.944 Base-Backbone interact. energy: 0.029 local terms energy: -131.498113 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 1.275 (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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.779383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.779383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916591 (E_RNA) where: Base-Base interactions energy: -443.926 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -169.989124 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.642 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -598.074313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195351 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.016 local terms energy: -162.603581 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -599.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159293 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.767 local terms energy: -163.436033 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.247 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -585.267075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319157 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.003 local terms energy: -155.293180 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.957 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.006196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824804 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.157 local terms energy: -163.621488 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974789 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.003 local terms energy: -148.854839 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.560 (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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -534.130866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.427981 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -151.641 Base-Backbone interact. energy: 0.035 local terms energy: -135.306895 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -501.375311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918670 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -141.202 Base-Backbone interact. energy: 6.224 local terms energy: -133.568316 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -509.083514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760294 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -142.081 Base-Backbone interact. energy: -1.519 local terms energy: -119.187139 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -502.041059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.041059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540997 (E_RNA) where: Base-Base interactions energy: -372.582 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.063 local terms energy: -129.896336 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -613.311554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.311554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383540 (E_RNA) where: Base-Base interactions energy: -451.670 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.712620 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -52.703 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: 292 Temperature: 0.950000 Total energy: -607.956708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.956708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042383 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -166.378 Base-Backbone interact. energy: 0.759 local terms energy: -171.411955 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -597.550104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583713 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.240 local terms energy: -158.760471 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -588.555341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672497 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -169.524 Base-Backbone interact. energy: 1.102 local terms energy: -154.351286 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.439 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.770555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039155 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.000 local terms energy: -155.047221 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -571.169144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278982 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.015 local terms energy: -150.848699 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -533.838402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.838402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988372 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -144.691 Base-Backbone interact. energy: -1.173 local terms energy: -137.306186 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -39.815 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -509.693968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.693968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.658452 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -142.396 Base-Backbone interact. energy: 1.010 local terms energy: -128.945565 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -37.841 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -517.054159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.901572 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.050 local terms energy: -138.987857 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -42.955 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -496.574040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375830 (E_RNA) where: Base-Base interactions energy: -371.636 where: short stacking energy: -141.956 Base-Backbone interact. energy: 2.389 local terms energy: -130.128795 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.896604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081524 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.156 local terms energy: -171.622386 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.711 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.212429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511550 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.122 local terms energy: -161.839759 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.604608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974718 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.002 local terms energy: -154.612334 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -585.869971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232614 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.009 local terms energy: -156.779938 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.861 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -584.198173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619469 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.012 local terms energy: -154.008572 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -50.354 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -544.149041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.149041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393077 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -159.116 Base-Backbone interact. energy: -1.045 local terms energy: -142.980652 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -42.580 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -575.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811320 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.282 local terms energy: -141.511857 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -511.128809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.885944 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.386 local terms energy: -135.464238 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.509 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -519.198789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174212 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -146.606 Base-Backbone interact. energy: 0.395 local terms energy: -128.595441 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -41.892 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -503.653402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052531 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.262 local terms energy: -122.326699 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -37.018 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.362614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511465 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -176.173 Base-Backbone interact. energy: -0.001 local terms energy: -165.046140 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -52.563 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.538941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729827 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.002 local terms energy: -157.123560 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.970629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633764 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.003 local terms energy: -160.553286 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -582.339662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613180 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.002 local terms energy: -148.587445 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.413 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -552.709306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.709306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098359 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -149.426 Base-Backbone interact. energy: -1.708 local terms energy: -145.387423 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -564.430147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612217 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.000 local terms energy: -143.421521 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -559.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371198 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.030 local terms energy: -141.812660 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -499.314767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667923 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -131.934 Base-Backbone interact. energy: -1.386 local terms energy: -130.195754 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -516.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.856372 (E_RNA) where: Base-Base interactions energy: -387.562 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.375 local terms energy: -129.919181 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -483.179256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.179256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.790435 (E_RNA) where: Base-Base interactions energy: -379.807 where: short stacking energy: -142.113 Base-Backbone interact. energy: 0.263 local terms energy: -105.246888 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -618.753980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.753980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.906451 (E_RNA) where: Base-Base interactions energy: -444.736 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.004 local terms energy: -174.165886 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.947 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -606.186248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.186248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.238296 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.005 local terms energy: -162.221649 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -601.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898400 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -161.458146 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -584.651438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443322 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.575 local terms energy: -155.309292 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -554.386521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.386521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372053 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -151.352 Base-Backbone interact. energy: 3.933 local terms energy: -145.925196 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -574.474315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676930 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.006 local terms energy: -152.231899 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.424 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -563.893427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374702 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.006 local terms energy: -135.127155 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -531.901530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385006 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -151.956 Base-Backbone interact. energy: 2.279 local terms energy: -137.120372 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -501.832974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184404 (E_RNA) where: Base-Base interactions energy: -361.196 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.176 local terms energy: -141.813120 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.434 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -490.525255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824036 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -131.262 Base-Backbone interact. energy: 1.842 local terms energy: -122.574578 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 1.299 (S_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: 296 Temperature: 0.900000 Total energy: -607.423892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478995 (E_RNA) where: Base-Base interactions energy: -454.215 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.002 local terms energy: -153.261347 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -50.018 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -608.935472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989433 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.004 local terms energy: -167.956578 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.496 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: 296 Temperature: 1.000000 Total energy: -601.208246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.208246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431269 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -173.148011 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.370 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -587.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126801 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -151.137465 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.613920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853444 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.259 local terms energy: -153.901150 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.111 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -542.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.388811 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -151.159 Base-Backbone interact. energy: 3.174 local terms energy: -135.562190 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -532.506482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.034275 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.023 local terms energy: -148.629298 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -43.112 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -563.395146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.395146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561415 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.007 local terms energy: -143.035245 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -527.545123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097407 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -149.904 Base-Backbone interact. energy: 1.850 local terms energy: -120.748669 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -490.873950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.873950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.447820 (E_RNA) where: Base-Base interactions energy: -360.043 where: short stacking energy: -132.396 Base-Backbone interact. energy: 0.472 local terms energy: -131.877171 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -606.560634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.560634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.713942 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.002 local terms energy: -163.136616 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.634 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -602.125120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271785 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.280 local terms energy: -161.905297 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -603.165804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557951 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.043 local terms energy: -163.258872 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -588.213376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477622 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -165.053 Base-Backbone interact. energy: 0.938 local terms energy: -153.314526 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -590.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439683 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.002 local terms energy: -156.688918 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -550.558599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092428 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -155.729 Base-Backbone interact. energy: -1.042 local terms energy: -142.011291 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -40.953 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -539.993479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.993479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139758 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.048 local terms energy: -138.173029 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -42.513 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -524.186562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036417 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -149.566 Base-Backbone interact. energy: 0.150 local terms energy: -133.328687 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -38.584 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -560.595043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.791328 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.024 local terms energy: -147.241219 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.975 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -496.706329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.706329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877428 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.337 local terms energy: -125.066008 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.582706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806497 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.003 local terms energy: -160.557638 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727840 (E_RNA) where: Base-Base interactions energy: -436.830 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.031 local terms energy: -163.866556 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042179 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.009 local terms energy: -167.633908 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.044 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -581.675811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751569 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.072 local terms energy: -150.954316 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.471 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -589.624227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796620 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.358981 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -530.590201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.590201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903756 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.983 local terms energy: -129.940113 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -535.503729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.503729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448352 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -143.974 Base-Backbone interact. energy: 2.287 local terms energy: -148.133931 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -526.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.138379 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -153.833 Base-Backbone interact. energy: 0.368 local terms energy: -144.672993 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -550.121949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.396898 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.001 local terms energy: -147.536782 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.131 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -481.407010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.407010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.616780 (E_RNA) where: Base-Base interactions energy: -359.497 where: short stacking energy: -134.368 Base-Backbone interact. energy: 2.615 local terms energy: -125.734876 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.894138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941270 (E_RNA) where: Base-Base interactions energy: -455.595 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.000 local terms energy: -157.345559 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.375157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.375157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501489 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.005 local terms energy: -165.737358 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.711744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.018458 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.005 local terms energy: -159.219884 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -588.435868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600140 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.018 local terms energy: -161.616872 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.044 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -591.497302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.497302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771301 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -158.273075 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.147 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: 299 Temperature: 1.150000 Total energy: -543.999669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681358 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -154.172 Base-Backbone interact. energy: 0.066 local terms energy: -147.446287 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -41.612 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -534.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303528 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.198 local terms energy: -129.449473 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -555.537054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.029701 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -162.738 Base-Backbone interact. energy: 0.304 local terms energy: -140.527859 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -525.258931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.258931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.703427 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.276 local terms energy: -126.439115 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -478.283978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.283978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598150 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -128.997 Base-Backbone interact. energy: -1.338 local terms energy: -131.362639 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.458604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.458604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503338 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.000 local terms energy: -168.879110 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.802 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: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -609.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619684 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.000 local terms energy: -167.953352 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.718 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -605.428230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472172 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.001 local terms energy: -154.195036 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.099 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -590.318655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664895 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.003 local terms energy: -158.348045 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.237 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.005524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.005524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138772 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.044 local terms energy: -155.388336 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.607 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -540.211245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438201 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.623 local terms energy: -128.281796 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -42.000 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -568.524773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994795 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -144.677747 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.266 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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -530.947121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.947121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803935 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -147.786 Base-Backbone interact. energy: 3.960 local terms energy: -144.229835 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -543.892176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.892176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272866 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.003 local terms energy: -128.386830 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -483.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384175 (E_RNA) where: Base-Base interactions energy: -360.464 where: short stacking energy: -138.390 Base-Backbone interact. energy: 2.001 local terms energy: -130.920824 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 6.144 (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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -605.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113478 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.000 local terms energy: -169.556854 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -611.921469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139323 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.076725 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.998 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: 301 Temperature: 1.000000 Total energy: -602.833529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069111 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.360 local terms energy: -160.198962 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -592.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495173 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.005 local terms energy: -147.793311 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.929 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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -579.186473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524931 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -146.786614 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.443555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.443555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693739 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.321 local terms energy: -144.591310 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -531.010610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.010610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272433 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -143.247 Base-Backbone interact. energy: 1.330 local terms energy: -133.769720 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -38.309 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -571.021851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633845 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.041 local terms energy: -150.556556 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -522.856785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.856785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630100 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -152.569 Base-Backbone interact. energy: 1.977 local terms energy: -135.811188 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.603 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: 301 Temperature: 1.350000 Total energy: -476.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.046396 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -136.384 Base-Backbone interact. energy: 0.234 local terms energy: -117.283641 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -7.161 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.106 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.005727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328697 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.001 local terms energy: -165.580207 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.833 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: -608.784254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830971 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.041 local terms energy: -169.211130 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.047 (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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -592.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972764 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.122 local terms energy: -152.509615 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.956451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254378 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.000 local terms energy: -170.515648 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.429 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -581.663503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789195 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.002 local terms energy: -160.576345 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.793 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -577.790036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188589 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.130 local terms energy: -150.004072 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.709 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -575.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.796394 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.003 local terms energy: -147.925038 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -525.850564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.850564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.112980 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -146.139 Base-Backbone interact. energy: 0.196 local terms energy: -132.469114 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -530.108945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.108945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677980 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.555 local terms energy: -136.483305 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -484.795935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.795935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403390 (E_RNA) where: Base-Base interactions energy: -353.376 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.051 local terms energy: -131.976618 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -604.606075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664628 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.398808 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.397279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606513 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -174.734 Base-Backbone interact. energy: -0.003 local terms energy: -165.937340 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -604.611252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704527 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.002 local terms energy: -159.603625 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.940 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -588.944320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316971 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.002 local terms energy: -153.995801 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.516 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: 303 Temperature: 1.100000 Total energy: -595.599229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834001 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.002 local terms energy: -152.674532 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -584.467547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629442 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -160.312758 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -51.816 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: 303 Temperature: 1.200000 Total energy: -568.241350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420097 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.290 local terms energy: -147.783554 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -525.982811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.982811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286173 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -155.267 Base-Backbone interact. energy: -1.060 local terms energy: -130.149957 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -514.494207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.827513 (E_RNA) where: Base-Base interactions energy: -384.808 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.090 local terms energy: -129.929033 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -468.407351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.378820 (E_RNA) where: Base-Base interactions energy: -347.313 where: short stacking energy: -123.960 Base-Backbone interact. energy: 6.445 local terms energy: -129.510014 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -606.677177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878732 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.000 local terms energy: -163.358355 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.662562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978844 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.000 local terms energy: -165.161182 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -591.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062198 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.290 local terms energy: -158.290842 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -597.494807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712950 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.001 local terms energy: -147.471733 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -574.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518422 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.024 local terms energy: -146.093555 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -45.624 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -587.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669518 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -159.547416 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.662 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: 304 Temperature: 1.200000 Total energy: -568.237055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145372 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.290 local terms energy: -152.996114 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -530.878475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.104863 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -147.253 Base-Backbone interact. energy: 1.582 local terms energy: -135.090422 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -42.522 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -531.098998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.098998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892569 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.716 local terms energy: -126.163916 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -478.226581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.299690 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -134.442 Base-Backbone interact. energy: 4.053 local terms energy: -119.307260 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.889815 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.003 local terms energy: -173.833087 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -50.770 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -602.436914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568972 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.240 local terms energy: -153.142988 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -50.766 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: 305 Temperature: 1.000000 Total energy: -592.993147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223192 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.609 local terms energy: -164.572114 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.991 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -590.918172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219318 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -166.038 Base-Backbone interact. energy: 0.083 local terms energy: -160.849004 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -52.360 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -590.921472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310573 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -150.942321 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.883135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088655 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.128 local terms energy: -151.727060 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.775 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -568.865742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200751 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.001 local terms energy: -152.751827 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -527.635725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.635725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.257503 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.557 local terms energy: -138.527871 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.562 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -510.536134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.029756 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -141.692 Base-Backbone interact. energy: 2.097 local terms energy: -130.470430 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -472.228671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590183 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -136.811 Base-Backbone interact. energy: 7.492 local terms energy: -119.475535 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -36.933 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662056 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.041 local terms energy: -170.315203 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -47.508 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: 306 Temperature: 0.950000 Total energy: -606.258163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343197 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.001 local terms energy: -167.426399 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.322197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619452 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.000 local terms energy: -169.689086 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.297 (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: 306 Temperature: 1.050000 Total energy: -591.954175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207042 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.041 local terms energy: -162.321059 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -50.997 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -582.218561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416123 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.002 local terms energy: -156.114696 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.087 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -573.995440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308630 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.003 local terms energy: -145.719502 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -520.659971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546344 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.554 local terms energy: -125.762569 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -571.195217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283984 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.006 local terms energy: -153.241235 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.507 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -490.180626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.180626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.157139 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -142.321 Base-Backbone interact. energy: 0.424 local terms energy: -133.891845 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 2.977 (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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -503.572400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.676958 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -142.411 Base-Backbone interact. energy: 1.395 local terms energy: -133.125040 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -39.241 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -617.605175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.605175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.649009 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.615 local terms energy: -166.437449 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.714 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -605.334051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.730420 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.002 local terms energy: -171.869522 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.221086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703313 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.415355 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -589.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659964 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.129 local terms energy: -155.767943 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.528 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.977624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.148967 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.004 local terms energy: -148.831973 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.235 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -575.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186544 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.242 local terms energy: -153.713541 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.143 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -534.460995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.460995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776442 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.971 local terms energy: -144.890638 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -561.960789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120860 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.002 local terms energy: -138.365008 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -488.721270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743435 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.457 local terms energy: -126.592538 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -519.989169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.989169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414216 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.036 local terms energy: -135.887936 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -38.632 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.769466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930708 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.001 local terms energy: -167.662809 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.969677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063168 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.122 local terms energy: -160.070071 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.569878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.569878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947803 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.012 local terms energy: -159.158975 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -52.648 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.186003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.549821 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.005 local terms energy: -162.801826 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -594.101811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275524 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -172.158 Base-Backbone interact. energy: 0.162 local terms energy: -162.951746 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -568.156537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821251 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.001 local terms energy: -153.842174 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -572.089668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.398865 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.003 local terms energy: -143.765804 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.796 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -522.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.983215 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -139.978 Base-Backbone interact. energy: 1.706 local terms energy: -142.523845 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -527.803149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.803149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.140901 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -147.335 Base-Backbone interact. energy: 2.891 local terms energy: -131.424871 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -497.148361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.178912 (E_RNA) where: Base-Base interactions energy: -366.869 where: short stacking energy: -136.658 Base-Backbone interact. energy: 0.899 local terms energy: -132.208604 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.201078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434213 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.005 local terms energy: -172.596889 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -607.488328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.545830 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -175.580 Base-Backbone interact. energy: -0.000 local terms energy: -163.354063 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -595.789559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132960 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.158 local terms energy: -155.562236 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -596.499323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745239 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.085 local terms energy: -160.528877 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -579.168644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320429 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.001 local terms energy: -158.088901 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.531523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979547 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -148.687356 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -560.645990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.645990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033531 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.001 local terms energy: -139.354769 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -523.726432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041329 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.916 local terms energy: -131.075791 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -505.258753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.258753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.738353 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -140.992 Base-Backbone interact. energy: 2.854 local terms energy: -127.840102 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -35.225 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -493.897388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345006 (E_RNA) where: Base-Base interactions energy: -365.749 where: short stacking energy: -136.951 Base-Backbone interact. energy: 0.010 local terms energy: -129.606352 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.448 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.193005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.193005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666215 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.254 local terms energy: -167.546989 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -595.737956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209772 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.003 local terms energy: -165.857506 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -599.860573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971553 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.001 local terms energy: -161.241153 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.112795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496757 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -164.857238 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -586.577936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897246 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.006 local terms energy: -155.838997 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.144 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.679916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.679916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728835 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.595 local terms energy: -145.731099 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -48.351 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -550.212472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.212472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682048 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.120 local terms energy: -150.985797 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -42.646 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: 310 Temperature: 1.250000 Total energy: -553.706056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093239 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.001 local terms energy: -131.836406 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -513.317743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.070908 (E_RNA) where: Base-Base interactions energy: -380.866 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.982 local terms energy: -132.222886 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -471.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.429956 (E_RNA) where: Base-Base interactions energy: -348.923 where: short stacking energy: -128.839 Base-Backbone interact. energy: 1.116 local terms energy: -125.623711 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -603.354235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.591888 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.002 local terms energy: -168.047965 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.166443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504590 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.238 local terms energy: -164.926608 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.775134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857296 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.029 local terms energy: -154.214380 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462487 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.003 local terms energy: -156.208363 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -584.585807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822933 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.178 local terms energy: -154.395626 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.816 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -538.085193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281731 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -137.305 Base-Backbone interact. energy: 0.233 local terms energy: -146.001978 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -568.445586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944388 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.002 local terms energy: -150.629246 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -561.913287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182355 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.001 local terms energy: -138.993215 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -46.166 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -514.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064597 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.356 local terms energy: -137.757583 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -475.877809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.447275 (E_RNA) where: Base-Base interactions energy: -351.395 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.093 local terms energy: -125.959738 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -36.193 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.474958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867801 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.000 local terms energy: -166.498957 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -53.792 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -608.403556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585342 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.003 local terms energy: -170.162880 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -605.510142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675950 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.001 local terms energy: -161.227022 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -586.076516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516808 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.043791 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -595.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170426 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.699169 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.285 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -544.227235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.227235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754577 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.263 local terms energy: -148.951142 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -41.651 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -574.285353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.285353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369919 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.000 local terms energy: -154.665061 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -563.840317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206249 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.000 local terms energy: -147.153354 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -516.538583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.538583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885661 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -152.777 Base-Backbone interact. energy: 0.650 local terms energy: -119.512877 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -465.988083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.175375 (E_RNA) where: Base-Base interactions energy: -342.229 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.089 local terms energy: -125.857362 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -610.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132652 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.042 local terms energy: -164.321214 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -600.582889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.582889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043846 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.006 local terms energy: -165.634900 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.344464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536162 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.023 local terms energy: -160.161023 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.984 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176094 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.282 local terms energy: -160.233470 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.183429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289345 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.157 local terms energy: -149.861118 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -584.513814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.888066 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.634 local terms energy: -149.367242 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -545.590135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747462 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.916 local terms energy: -137.197600 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -553.152409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779787 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.000 local terms energy: -149.964010 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.915 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -508.510994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653488 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -144.414 Base-Backbone interact. energy: -1.735 local terms energy: -130.355410 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -466.587294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.587294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956523 (E_RNA) where: Base-Base interactions energy: -345.416 where: short stacking energy: -136.404 Base-Backbone interact. energy: 0.492 local terms energy: -126.073038 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.849148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420366 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.000 local terms energy: -167.736991 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -606.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242624 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.044 local terms energy: -165.442802 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -593.790651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152793 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.321 local terms energy: -161.338469 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.294 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: 314 Temperature: 1.050000 Total energy: -591.941271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382446 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.042 local terms energy: -166.322758 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -49.655 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -589.195332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695016 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.000 local terms energy: -159.358250 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -578.033540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372313 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.004 local terms energy: -153.483938 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.910 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: 314 Temperature: 1.200000 Total energy: -570.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041478 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.215 local terms energy: -143.169384 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -528.939782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.939782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668830 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.173 local terms energy: -138.317663 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -499.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.495821 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.264 local terms energy: -125.819804 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -470.609367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.609367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474765 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -130.435 Base-Backbone interact. energy: 0.040 local terms energy: -114.436884 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.779650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072481 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.003 local terms energy: -161.912991 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -603.913131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233905 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.000 local terms energy: -162.906824 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -583.281063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529200 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.245 local terms energy: -148.103975 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -580.920091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309925 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.240 local terms energy: -154.762950 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.951 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -580.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373871 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.244 local terms energy: -152.497800 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.142 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.633339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910408 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.123 local terms energy: -156.192402 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.497 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -566.402061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.037895 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.129 local terms energy: -148.295050 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -518.680646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.692612 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -146.075 Base-Backbone interact. energy: 4.073 local terms energy: -132.334089 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -41.623 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -515.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906086 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -146.583 Base-Backbone interact. energy: 5.570 local terms energy: -120.473920 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -486.286719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.286719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.304443 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -138.592 Base-Backbone interact. energy: 0.317 local terms energy: -111.732024 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.448149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583836 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.290 local terms energy: -166.869400 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -602.617344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809158 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.002 local terms energy: -158.581344 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -590.992318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737869 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.587 local terms energy: -160.827029 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -589.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159380 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.001 local terms energy: -157.185433 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -591.149254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227350 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -157.418309 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -570.163223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685472 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -151.105938 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -580.843830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196693 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -156.233241 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.812 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -523.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164689 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -144.379 Base-Backbone interact. energy: -1.570 local terms energy: -138.790414 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -42.286 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -521.290370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.290370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697977 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -144.731 Base-Backbone interact. energy: 3.278 local terms energy: -140.343013 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -479.239283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.574972 (E_RNA) where: Base-Base interactions energy: -360.269 where: short stacking energy: -141.422 Base-Backbone interact. energy: 3.217 local terms energy: -124.523072 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -36.099 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -603.347406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646705 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.001 local terms energy: -166.109675 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.962990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123774 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.004 local terms energy: -163.609917 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -50.556 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.020845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323304 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.001 local terms energy: -158.770022 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.701476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.956872 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.002 local terms energy: -144.713472 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -579.377350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516168 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.042 local terms energy: -147.020841 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -46.663 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -586.242576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637459 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.165 local terms energy: -154.759723 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.295 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -581.430566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950898 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.004 local terms energy: -155.038759 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -519.537837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.537837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.829308 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -138.119 Base-Backbone interact. energy: 0.052 local terms energy: -131.520651 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.352 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -512.570259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.570259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084019 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -137.743 Base-Backbone interact. energy: 4.062 local terms energy: -139.556618 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -493.150110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293635 (E_RNA) where: Base-Base interactions energy: -357.166 where: short stacking energy: -126.586 Base-Backbone interact. energy: 1.253 local terms energy: -141.685855 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960423 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.004 local terms energy: -162.557841 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.765687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925272 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.334 local terms energy: -168.832013 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.277 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.635857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972451 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.043 local terms energy: -159.491185 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797013 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.002 local terms energy: -152.557425 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -584.800487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152994 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.323 local terms energy: -154.420135 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.306 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -584.350031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658038 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.180 local terms energy: -157.584611 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -535.194415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954362 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -148.574 Base-Backbone interact. energy: -1.073 local terms energy: -134.677099 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -566.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089631 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.002 local terms energy: -151.998468 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -505.638681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100229 (E_RNA) where: Base-Base interactions energy: -377.556 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.621 local terms energy: -128.923448 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -509.692133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.692133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407561 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.687 local terms energy: -130.840249 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -34.431 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.737639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799130 (E_RNA) where: Base-Base interactions energy: -443.358 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.000 local terms energy: -163.840532 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -606.783092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013001 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.008 local terms energy: -169.164874 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -590.115237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373166 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.008 local terms energy: -152.350043 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -593.242127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295340 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.006 local terms energy: -154.909499 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -590.487745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033137 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.001 local terms energy: -157.804805 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.741 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -587.028822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175381 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.216389 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.832 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -534.061045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416040 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -152.037 Base-Backbone interact. energy: -1.377 local terms energy: -139.861128 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -558.284904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198943 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.364 local terms energy: -153.313982 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.996 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -489.894843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718850 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.427 local terms energy: -128.177153 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -505.836016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506958 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -145.623 Base-Backbone interact. energy: 0.706 local terms energy: -121.054479 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -40.981 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -604.521518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632386 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.165 local terms energy: -168.323573 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.897186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.086743 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.000 local terms energy: -158.207557 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.436046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598711 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.293 local terms energy: -148.213196 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -579.877188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012206 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.212 local terms energy: -147.552644 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.950 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: 320 Temperature: 1.100000 Total energy: -587.576565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043821 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.298 local terms energy: -162.450164 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -589.607322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.765857 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.002 local terms energy: -157.705276 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -574.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596083 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.157 local terms energy: -153.538744 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -537.624543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976492 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.333 local terms energy: -131.715952 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -508.418413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.006151 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -145.094 Base-Backbone interact. energy: 1.585 local terms energy: -118.304323 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -40.068 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -483.067639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.067639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.417879 (E_RNA) where: Base-Base interactions energy: -360.788 where: short stacking energy: -136.427 Base-Backbone interact. energy: 3.865 local terms energy: -127.494999 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.883063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.123600 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.001 local terms energy: -160.991196 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -601.931849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143811 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -162.959611 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.452 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: 321 Temperature: 1.000000 Total energy: -587.779748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890547 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.001 local terms energy: -149.801691 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -587.100583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626484 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -153.302715 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.154550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194512 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.204 local terms energy: -158.754423 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -569.709083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908090 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.001 local terms energy: -157.975921 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.401859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917088 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -163.233 Base-Backbone interact. energy: 0.547 local terms energy: -143.275657 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -518.536899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081444 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -144.678 Base-Backbone interact. energy: 1.996 local terms energy: -133.005146 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.642 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -528.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.928547 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -141.997 Base-Backbone interact. energy: 2.686 local terms energy: -142.567703 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -482.850343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.352672 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.052 local terms energy: -108.520629 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498952 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.000 local terms energy: -162.229488 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -596.723425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954786 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.001 local terms energy: -158.670354 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.595 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.808987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874087 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.659 local terms energy: -163.086564 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -582.262483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435087 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.041 local terms energy: -147.183464 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -581.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461404 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.000 local terms energy: -161.202436 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.906 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: 322 Temperature: 1.150000 Total energy: -567.326311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.326311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521907 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.010 local terms energy: -143.132030 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -569.177105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768472 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.291 local terms energy: -143.559024 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.191 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -526.206695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276280 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.259 local terms energy: -132.424170 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -496.967552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.967552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.537995 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -139.125 Base-Backbone interact. energy: 4.004 local terms energy: -132.862247 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -507.619620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263918 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -146.400 Base-Backbone interact. energy: 0.455 local terms energy: -131.682513 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -603.072906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.288735 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.439030 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.698450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010338 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.000 local terms energy: -163.610805 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -596.954794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174546 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.002 local terms energy: -153.626215 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.346 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: -584.749967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142327 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.244 local terms energy: -154.381589 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.460137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220804 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.001 local terms energy: -153.801069 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -566.684148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068798 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.123 local terms energy: -145.921037 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -562.955723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.955723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295467 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.041 local terms energy: -142.980259 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -494.302146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.634578 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.361 local terms energy: -137.173848 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -530.573036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048682 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -144.264 Base-Backbone interact. energy: 1.244 local terms energy: -133.184068 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -41.943 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -483.969704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.969704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590763 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.688 local terms energy: -126.457464 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.565040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.565040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654007 (E_RNA) where: Base-Base interactions energy: -446.309 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.044 local terms energy: -159.301172 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.054 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -601.172727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456312 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.001 local terms energy: -163.103575 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -595.432174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682849 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.083 local terms energy: -160.381248 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.065257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670643 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.488 local terms energy: -153.555387 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -578.061137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418465 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.007 local terms energy: -143.733681 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -580.589388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.589388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054289 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.587 local terms energy: -154.247690 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -564.660638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953209 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.008 local terms energy: -151.332369 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.684 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: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -498.317679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.509024 (E_RNA) where: Base-Base interactions energy: -376.734 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.624 local terms energy: -123.667327 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -523.832730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704570 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -144.295 Base-Backbone interact. energy: -2.256 local terms energy: -134.150637 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -515.511613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.440463 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -148.147 Base-Backbone interact. energy: 3.038 local terms energy: -127.898010 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -42.303 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -609.177624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.428418 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.001 local terms energy: -170.330005 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.904 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -602.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.420996 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.158 local terms energy: -162.661822 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -598.547781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892129 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.314 local terms energy: -159.476618 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.747 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -591.825701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980808 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.156 local terms energy: -160.421067 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.090 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.109962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192103 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -149.097165 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.540 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -574.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589846 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.316 local terms energy: -151.103370 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -569.979323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066339 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.001 local terms energy: -142.909089 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -523.977541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.438808 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.280 local terms energy: -125.548777 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -488.330678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.640642 (E_RNA) where: Base-Base interactions energy: -356.737 where: short stacking energy: -135.418 Base-Backbone interact. energy: 0.675 local terms energy: -134.554431 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -510.509394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.509394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.309096 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.679 local terms energy: -116.317722 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -38.094 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.023116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294130 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.157 local terms energy: -163.805273 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.159486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340820 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.239 local terms energy: -163.001857 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.753636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357698 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.424 local terms energy: -156.426400 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -591.510252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692289 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.589 local terms energy: -164.033411 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -581.638146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997677 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.002 local terms energy: -149.847139 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -570.974059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382372 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.001 local terms energy: -154.849146 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.513 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -575.385240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807208 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.002 local terms energy: -160.797137 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -527.112462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.112462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650246 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -153.465 Base-Backbone interact. energy: 1.081 local terms energy: -133.790425 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -517.159531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.159531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607325 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.195 local terms energy: -118.185866 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -39.287 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -476.691356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.553851 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -134.952 Base-Backbone interact. energy: 0.960 local terms energy: -124.293890 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.150708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503907 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.002 local terms energy: -164.394555 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -592.379412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593297 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.004 local terms energy: -148.948135 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -595.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536105 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.000 local terms energy: -158.388971 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -595.508176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827527 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.014 local terms energy: -162.732326 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.026 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -579.852130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259966 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.002 local terms energy: -147.222900 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -571.565333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877930 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.007 local terms energy: -153.082435 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.894238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107047 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.006 local terms energy: -142.851595 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -539.236809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040845 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -147.644 Base-Backbone interact. energy: 0.485 local terms energy: -142.160552 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -510.070588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.070588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694903 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -144.195 Base-Backbone interact. energy: 0.060 local terms energy: -121.822101 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -481.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.441596 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -130.008 Base-Backbone interact. energy: 0.756 local terms energy: -120.208286 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -604.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683242 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.003 local terms energy: -165.100412 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.075116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470588 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.283 local terms energy: -161.315893 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -598.466022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866630 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.002 local terms energy: -162.592234 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -586.830741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003317 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.041 local terms energy: -152.833805 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -49.365 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -584.814105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914770 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.001 local terms energy: -150.910590 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -46.805 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -584.692942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993020 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.001 local terms energy: -155.814381 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -539.352293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.352293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899632 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.614 local terms energy: -143.173098 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -560.878070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244385 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -145.505494 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -499.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.749927 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -143.617 Base-Backbone interact. energy: 0.173 local terms energy: -116.505804 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -513.742544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.742544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.439628 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -147.930 Base-Backbone interact. energy: 2.541 local terms energy: -120.815764 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.488000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611122 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.001 local terms energy: -161.441249 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.473086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503670 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.016 local terms energy: -160.799046 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689075 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.561 local terms energy: -163.037210 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -587.239541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401980 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.002 local terms energy: -151.077476 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.419 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.760934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161036 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.159 local terms energy: -147.537721 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -540.550151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635909 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.683 local terms energy: -126.370098 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -576.590442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303291 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.123 local terms energy: -158.979895 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -502.452970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.116273 (E_RNA) where: Base-Base interactions energy: -372.103 where: short stacking energy: -138.817 Base-Backbone interact. energy: 1.491 local terms energy: -135.898987 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -539.518799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390043 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.157 local terms energy: -150.331834 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -512.559983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.690042 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.813 local terms energy: -123.609552 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -600.550667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761197 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -169.821 Base-Backbone interact. energy: -1.162 local terms energy: -155.996206 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -596.538213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758118 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.157 local terms energy: -158.608060 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -51.582 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -592.085503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395087 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.002 local terms energy: -153.882427 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.738 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -595.314031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576356 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.008 local terms energy: -161.906875 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.985559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490112 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.701 local terms energy: -153.214275 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -536.659664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558550 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -142.092 Base-Backbone interact. energy: -1.013 local terms energy: -144.031220 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -576.234767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540466 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.574004 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -506.719859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.719859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.234443 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.294 local terms energy: -131.422284 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -557.156337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634371 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.003 local terms energy: -138.874251 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -507.635573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.635573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.106823 (E_RNA) where: Base-Base interactions energy: -386.313 where: short stacking energy: -143.924 Base-Backbone interact. energy: 0.048 local terms energy: -121.841812 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.227 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -608.343347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.343347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477128 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.042 local terms energy: -162.390044 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.336748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895114 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.632 local terms energy: -155.376210 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -600.427076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475630 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.000 local terms energy: -157.241505 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.049 (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: 331 Temperature: 1.050000 Total energy: -590.515942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806791 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.000 local terms energy: -162.614027 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -582.880209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144552 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.001 local terms energy: -151.297859 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.021 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: 331 Temperature: 1.150000 Total energy: -574.997620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254809 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.000 local terms energy: -159.678229 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -537.743635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229242 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.740 local terms energy: -142.242797 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -551.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652778 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.002 local terms energy: -133.810536 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -495.684499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.307400 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.652 local terms energy: -125.929281 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 2.623 (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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -504.154280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.154280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157155 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -145.157 Base-Backbone interact. energy: 5.466 local terms energy: -124.530481 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.726834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890580 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.000 local terms energy: -161.470781 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -596.068290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.068290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240223 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.010 local terms energy: -155.604435 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700745 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -155.046627 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -594.523793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553428 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.281 local terms energy: -156.622211 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.834097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136111 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.001 local terms energy: -162.449458 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -570.962463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.412374 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.004 local terms energy: -145.892570 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -49.067 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -575.083033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174162 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.316 local terms energy: -145.892567 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -528.035885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724779 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -143.851 Base-Backbone interact. energy: -1.638 local terms energy: -132.082517 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -534.797920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540894 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -150.352 Base-Backbone interact. energy: 1.088 local terms energy: -131.474986 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.644 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -491.586105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226066 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -137.953 Base-Backbone interact. energy: 2.154 local terms energy: -120.487985 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -603.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703730 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.000 local terms energy: -166.757956 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -50.753 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -606.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234011 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.001 local terms energy: -160.491833 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -593.820030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.472867 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.348117 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -588.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232744 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.576 local terms energy: -166.560593 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.080145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.080145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406486 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -158.112803 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.320 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: 333 Temperature: 1.150000 Total energy: -580.860042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983053 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.008 local terms energy: -150.024582 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.947 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: 333 Temperature: 1.200000 Total energy: -561.928022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159136 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.006 local terms energy: -144.795558 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -527.251069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886708 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -151.248 Base-Backbone interact. energy: 4.376 local terms energy: -140.328169 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -520.176802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.176802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890769 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -141.485 Base-Backbone interact. energy: 0.261 local terms energy: -123.411255 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -480.715026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.131618 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -139.781 Base-Backbone interact. energy: 1.111 local terms energy: -134.529844 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.836134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.836134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889703 (E_RNA) where: Base-Base interactions energy: -444.197 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.002 local terms energy: -166.691020 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.078 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -597.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175803 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.240 local terms energy: -161.754716 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -601.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175423 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.002 local terms energy: -164.344142 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.239 (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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -590.573066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831944 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.133 local terms energy: -156.978312 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.159 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: 334 Temperature: 1.100000 Total energy: -591.321105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447270 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.575 local terms energy: -164.307922 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.972 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -567.096309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.096309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249419 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.000 local terms energy: -140.685612 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.734771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183947 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.006 local terms energy: -150.088469 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -534.647993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951451 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -147.300 Base-Backbone interact. energy: 0.335 local terms energy: -133.102703 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -497.422301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583973 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -135.831 Base-Backbone interact. energy: 3.234 local terms energy: -133.218431 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -498.024249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295186 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.142 local terms energy: -140.683779 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -38.819 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.067188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.067188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527062 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.001 local terms energy: -169.801105 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.532745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743805 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.574 local terms energy: -160.540656 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -604.751743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.751743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032137 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.002 local terms energy: -162.497779 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.141223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553798 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.002 local terms energy: -158.137673 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.851 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: 335 Temperature: 1.100000 Total energy: -580.077089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323993 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.005 local terms energy: -148.266537 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -49.554 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -568.381488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728216 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.007 local terms energy: -135.407517 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -50.876 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -571.531554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.531554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751985 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -148.467915 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.042 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -530.283759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677242 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.784 local terms energy: -139.410247 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -38.990 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -487.830197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.830197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789457 (E_RNA) where: Base-Base interactions energy: -372.284 where: short stacking energy: -136.941 Base-Backbone interact. energy: -1.295 local terms energy: -117.210134 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -33.592 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -482.058774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.058774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209207 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.657 local terms energy: -121.864963 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784597 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.122 local terms energy: -168.611525 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -602.726372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939191 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.001 local terms energy: -166.890767 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.903 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -597.727645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.727645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969743 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.162 local terms energy: -166.220053 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -593.204428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393949 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.212 local terms energy: -165.074908 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.908391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493521 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.032 local terms energy: -166.277354 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.042 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.100128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495623 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.213 local terms energy: -148.756196 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -47.743 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -572.661344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752458 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.004 local terms energy: -151.224119 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -519.157647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.157647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.931681 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -143.366 Base-Backbone interact. energy: -1.197 local terms energy: -131.279862 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -481.978854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.978854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.729979 (E_RNA) where: Base-Base interactions energy: -360.604 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.367 local terms energy: -121.919967 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -480.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.919912 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -142.972 Base-Backbone interact. energy: 3.643 local terms energy: -122.804806 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -619.407242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.407242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.060534 (E_RNA) where: Base-Base interactions energy: -449.343 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.004 local terms energy: -170.755739 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -606.211160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290200 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.156 local terms energy: -164.971360 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -614.183786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243212 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.002 local terms energy: -172.113081 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -580.123726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223956 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.002 local terms energy: -158.193606 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -51.375 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -583.668942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032455 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.002 local terms energy: -162.326687 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -574.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449925 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.002 local terms energy: -151.408824 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.348 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -570.643793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047863 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.243 local terms energy: -144.428684 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -518.117264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.117264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.453127 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.492 local terms energy: -135.914881 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -41.891 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -495.822353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.822353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.227299 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -141.358 Base-Backbone interact. energy: 1.483 local terms energy: -138.174357 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -511.133238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287025 (E_RNA) where: Base-Base interactions energy: -382.772 where: short stacking energy: -139.763 Base-Backbone interact. energy: -0.502 local terms energy: -129.012829 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -608.662717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907594 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.001 local terms energy: -168.335507 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.330 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -599.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943032 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -173.726 Base-Backbone interact. energy: -0.001 local terms energy: -152.968183 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -605.135303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280519 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.239 local terms energy: -160.820708 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -51.390 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -592.731396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312701 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.043 local terms energy: -159.352069 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.503 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -576.283687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556655 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.003 local terms energy: -146.375337 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -47.501 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -580.347292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630463 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.991974 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -522.568343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.568343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160726 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -137.856 Base-Backbone interact. energy: 0.223 local terms energy: -136.889974 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -550.552458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.552458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040908 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.001 local terms energy: -142.161484 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -46.696 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -495.522701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.522701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686982 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.408 local terms energy: -129.706360 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -504.089407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627064 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -137.150 Base-Backbone interact. energy: -1.452 local terms energy: -121.196087 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.466558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634717 (E_RNA) where: Base-Base interactions energy: -447.472 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.536 local terms energy: -157.626431 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.595 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: 339 Temperature: 0.950000 Total energy: -602.323735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.866272 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.003 local terms energy: -164.526116 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -596.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476376 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.001 local terms energy: -159.010775 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -585.423453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604784 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.011 local terms energy: -152.872504 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.866441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171872 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.000 local terms energy: -152.576647 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.048 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -570.210914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452575 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.212 local terms energy: -153.376473 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -516.777597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.887839 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -150.836 Base-Backbone interact. energy: 1.062 local terms energy: -138.032511 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.006 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -544.283245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465642 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.127 local terms energy: -130.761803 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -44.172 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: 339 Temperature: 1.300000 Total energy: -492.039938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077078 (E_RNA) where: Base-Base interactions energy: -364.212 where: short stacking energy: -139.367 Base-Backbone interact. energy: 1.288 local terms energy: -130.440740 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -511.049549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.049549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.886766 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -138.280 Base-Backbone interact. energy: 0.939 local terms energy: -137.274699 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.145636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314709 (E_RNA) where: Base-Base interactions energy: -450.675 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.000 local terms energy: -157.864652 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.083430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253941 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.327 local terms energy: -161.961595 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.905 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -592.205793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395950 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.004 local terms energy: -150.372144 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.590 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -585.281088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322563 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.128 local terms energy: -160.891671 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -588.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799000 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.242 local terms energy: -154.879253 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -52.195 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: 340 Temperature: 1.150000 Total energy: -565.758292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089048 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -147.427354 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -46.244 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -559.837664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.138166 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.001 local terms energy: -133.959123 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -500.450268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226546 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -137.872 Base-Backbone interact. energy: 2.178 local terms energy: -125.578459 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -502.632002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.632002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602312 (E_RNA) where: Base-Base interactions energy: -368.495 where: short stacking energy: -133.815 Base-Backbone interact. energy: 1.273 local terms energy: -136.380410 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -489.453282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.943588 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -130.210 Base-Backbone interact. energy: 1.754 local terms energy: -140.588834 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.027588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.027588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285149 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.123 local terms energy: -165.757835 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.441 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -592.143089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806919 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.199 local terms energy: -160.797292 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.304 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -596.734215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880134 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.167 local terms energy: -157.277572 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -589.858115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877950 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.004 local terms energy: -148.319229 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -570.181752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326596 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.087 local terms energy: -143.132955 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -563.761431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096523 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.259 local terms energy: -144.531700 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -567.059948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632658 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.004 local terms energy: -148.958919 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -516.044186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.963342 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.219 local terms energy: -129.951642 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -522.624282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.989020 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -152.832 Base-Backbone interact. energy: 1.003 local terms energy: -129.451388 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -486.862588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961136 (E_RNA) where: Base-Base interactions energy: -370.992 where: short stacking energy: -139.659 Base-Backbone interact. energy: 3.837 local terms energy: -120.805509 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.904811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.955320 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.240 local terms energy: -170.684568 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.172 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -585.998998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.065781 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.003 local terms energy: -158.677021 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.278 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.305931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541920 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.577 local terms energy: -163.377688 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -49.473 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: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -581.146293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583434 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.239 local terms energy: -157.402086 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -574.219209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442539 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.004 local terms energy: -150.442713 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -571.315564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586594 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.056 local terms energy: -156.765935 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.718 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: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -567.323591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.323591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.444091 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.010 local terms energy: -150.213718 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -508.095704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.095704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.179077 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -140.501 Base-Backbone interact. energy: 0.339 local terms energy: -139.277783 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -531.179572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.479539 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -146.531 Base-Backbone interact. energy: -1.649 local terms energy: -127.930419 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -39.891 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -483.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.399216 (E_RNA) where: Base-Base interactions energy: -357.916 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.319 local terms energy: -127.100127 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.885814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071283 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.001 local terms energy: -168.361604 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -611.178282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.178282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358181 (E_RNA) where: Base-Base interactions energy: -458.915 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.001 local terms energy: -152.442271 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.296719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502302 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.002 local terms energy: -146.590637 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.351485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470696 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.009 local terms energy: -158.531259 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -577.462067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792106 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.211 local terms energy: -159.197452 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -584.706173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274556 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.290 local terms energy: -159.932822 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -561.948588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091299 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -157.160 Base-Backbone interact. energy: -1.107 local terms energy: -142.824564 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -517.122743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675471 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -150.368 Base-Backbone interact. energy: 2.897 local terms energy: -131.686022 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -495.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883806 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -136.776 Base-Backbone interact. energy: 3.756 local terms energy: -130.452078 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 6.136 (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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -486.238599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722424 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.705 local terms energy: -121.049816 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -609.188671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670325 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.001 local terms energy: -164.016288 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.678852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805946 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -178.071 Base-Backbone interact. energy: -0.002 local terms energy: -160.336812 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198608 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.169 local terms energy: -157.020683 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -45.954 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.725860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846097 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.045 local terms energy: -155.031600 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -579.519243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090178 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -151.546 Base-Backbone interact. energy: 0.044 local terms energy: -160.479225 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.639050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967998 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -141.960681 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.175 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -558.695885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.695885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844087 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.003 local terms energy: -144.512573 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -523.560659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543927 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -147.275 Base-Backbone interact. energy: -1.264 local terms energy: -135.410894 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -485.101530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.101530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.510281 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.197 local terms energy: -121.112955 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -507.560622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.560622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.433098 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -139.535 Base-Backbone interact. energy: -1.890 local terms energy: -138.427828 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.060 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.799754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.952760 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.176 local terms energy: -158.925169 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.263 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -597.785847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.785847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347570 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.003 local terms energy: -163.538211 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.602 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -593.146246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488495 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.000 local terms energy: -164.092024 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -593.633942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858480 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.002 local terms energy: -158.784836 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.693 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.388275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774099 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.023 local terms energy: -149.191820 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -46.914 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -577.394862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779340 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.000 local terms energy: -153.215686 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.925 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -562.409952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904010 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.088 local terms energy: -154.145247 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -512.875457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.875457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460902 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -131.496 Base-Backbone interact. energy: 0.361 local terms energy: -143.707821 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -521.476381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.476381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207452 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -137.333 Base-Backbone interact. energy: 0.635 local terms energy: -148.450352 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -40.995 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -476.795194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.795194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825293 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.286 local terms energy: -116.373836 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -601.878560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290565 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.001 local terms energy: -163.082801 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337307 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.059 local terms energy: -159.721401 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -591.391806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.391806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555770 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -163.539945 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -596.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344536 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.122 local terms energy: -156.892835 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.427 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: 346 Temperature: 1.100000 Total energy: -584.111560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404384 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.289 local terms energy: -152.789690 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -567.983379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111913 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.043 local terms energy: -146.567643 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.296 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -562.277248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205297 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -158.241 Base-Backbone interact. energy: 1.007 local terms energy: -156.880829 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -520.156156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757254 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -142.259 Base-Backbone interact. energy: 0.721 local terms energy: -136.241962 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -39.081 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -525.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.013866 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -147.854 Base-Backbone interact. energy: -1.946 local terms energy: -132.264830 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -488.930579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.821755 (E_RNA) where: Base-Base interactions energy: -375.914 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.143 local terms energy: -113.765420 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -7.507 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.065 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -605.282341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508479 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.001 local terms energy: -159.238400 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.350251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.350251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542680 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.001 local terms energy: -156.402538 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -596.463805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694144 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.003 local terms energy: -156.620370 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -592.009680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.009680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.416119 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.239 local terms energy: -164.725725 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -584.805435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289346 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.122 local terms energy: -163.956096 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -575.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855256 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.288 local terms energy: -158.531950 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.542197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947653 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.005 local terms energy: -135.154403 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -523.993525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.993525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025779 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -146.716 Base-Backbone interact. energy: 0.300 local terms energy: -137.296722 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -41.431 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -501.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.997353 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -148.139 Base-Backbone interact. energy: 0.062 local terms energy: -110.597191 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -468.890901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.890901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.453328 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.779 local terms energy: -114.024506 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.735170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.735170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924120 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.000 local terms energy: -174.139049 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -598.152283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.348925 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.002 local terms energy: -164.730685 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -607.607213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753320 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.135 local terms energy: -160.488722 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -579.637833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043458 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.007 local terms energy: -159.584139 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -578.680632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159998 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -150.916770 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -569.054484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775617 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.004 local terms energy: -156.649523 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -562.750683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140284 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.072 local terms energy: -145.056371 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -520.251894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.251894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.059279 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -147.303 Base-Backbone interact. energy: 2.658 local terms energy: -134.682947 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -504.705298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.705298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815739 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.861 local terms energy: -136.256270 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -515.334518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983373 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.728 local terms energy: -130.136206 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.364478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698320 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.042 local terms energy: -163.055141 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -598.879099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293670 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.026654 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -593.808587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957766 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.002 local terms energy: -150.789926 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -595.338524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.823502 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.003 local terms energy: -163.816899 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -577.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572631 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.002 local terms energy: -153.350308 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.949550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.949550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093702 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.000 local terms energy: -145.852783 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -580.771889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110079 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.001 local terms energy: -150.557713 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -498.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.076346 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.155 local terms energy: -127.004151 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -511.663339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.663339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287849 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -143.838 Base-Backbone interact. energy: 2.331 local terms energy: -127.392975 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -528.281697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.281697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746728 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.790 local terms energy: -139.539156 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -37.904 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -608.084003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.084003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355705 (E_RNA) where: Base-Base interactions energy: -448.607 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.163 local terms energy: -159.585201 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.126803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277674 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.419845 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.278 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.035741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093312 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.001 local terms energy: -152.360329 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.674617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871768 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.030 local terms energy: -152.212802 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.740 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: 350 Temperature: 1.100000 Total energy: -584.682472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.682472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976833 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.004 local terms energy: -157.589381 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -582.018947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728261 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.290 local terms energy: -165.301624 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -52.042 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -579.817136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109637 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.324559 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -514.925039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.925039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.873237 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -147.319 Base-Backbone interact. energy: 1.210 local terms energy: -124.846463 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -526.966784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408997 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.594 local terms energy: -139.741647 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -513.431861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072357 (E_RNA) where: Base-Base interactions energy: -393.134 where: short stacking energy: -146.181 Base-Backbone interact. energy: 0.271 local terms energy: -121.208778 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -611.197327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.435771 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.007 local terms energy: -166.797291 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -600.838967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028718 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.042 local terms energy: -161.536028 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -605.407872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.407872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.739059 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.000 local terms energy: -169.108715 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -587.663876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130865 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.003 local terms energy: -163.790426 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -584.126673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430576 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.001 local terms energy: -155.690920 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -589.985020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219151 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -168.187 Base-Backbone interact. energy: 2.142 local terms energy: -158.513917 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -576.686982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983117 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.002 local terms energy: -153.907847 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.737 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -526.400414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.400414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704649 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.801 local terms energy: -137.742172 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -524.270950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.606887 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.348 local terms energy: -140.527071 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -508.499973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.499973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.079534 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -145.990 Base-Backbone interact. energy: 5.294 local terms energy: -126.577059 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -617.042812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.042812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.157397 (E_RNA) where: Base-Base interactions energy: -448.130 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.001 local terms energy: -169.027100 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853283 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.123 local terms energy: -166.264204 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.427096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775252 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -156.950819 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -597.139706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439502 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.000 local terms energy: -168.155723 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -582.282526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463899 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.001 local terms energy: -154.833333 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.067 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -577.206301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584307 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -166.842 Base-Backbone interact. energy: 0.185 local terms energy: -154.638231 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -574.946564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414180 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.001 local terms energy: -155.640042 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.646 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -519.243552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293636 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -142.397 Base-Backbone interact. energy: -1.481 local terms energy: -131.933974 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -37.432 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: 352 Temperature: 1.300000 Total energy: -506.993525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.575116 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.319 local terms energy: -124.519767 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -514.722774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.379857 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -146.966 Base-Backbone interact. energy: 0.408 local terms energy: -128.244076 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -609.993041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.993041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425485 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.001 local terms energy: -169.176421 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.949463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300281 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.124 local terms energy: -161.875878 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.673 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.330746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559657 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -153.392392 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.766 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.901257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207691 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.007 local terms energy: -161.048033 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -587.603258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894686 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.590 local terms energy: -162.398684 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -578.582607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913181 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.122 local terms energy: -154.045504 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.222 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -578.542198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949627 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.001 local terms energy: -157.690240 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.236 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: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -529.743966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.136154 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -153.810 Base-Backbone interact. energy: 4.023 local terms energy: -123.909687 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -518.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258664 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.249 local terms energy: -123.533057 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -39.555 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -504.420253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.420253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.264534 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.799 local terms energy: -126.192056 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.592285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109813 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.001 local terms energy: -167.918425 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -595.884631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923288 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.001 local terms energy: -156.373546 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.246 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.502517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.502517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842791 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.000 local terms energy: -160.731336 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.793 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -588.355038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502505 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.003 local terms energy: -157.878999 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.418 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -581.098224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317999 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.280 local terms energy: -159.572624 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -51.971 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.100118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641371 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.258 local terms energy: -144.776981 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -589.364339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644258 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.005 local terms energy: -156.215895 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -515.720572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115322 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -149.833 Base-Backbone interact. energy: 1.445 local terms energy: -117.596744 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -518.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541340 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.509 local terms energy: -134.546769 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -40.100 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -514.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451813 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.966 local terms energy: -125.008711 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -38.910 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -613.332971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.393972 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.005 local terms energy: -166.868102 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -53.030 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.686668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830145 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.000 local terms energy: -164.500565 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.938 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -589.614235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096483 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -171.278 Base-Backbone interact. energy: 0.039 local terms energy: -151.359137 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -51.879 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993286 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.001 local terms energy: -159.305324 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.371 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -582.963349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221196 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.157 local terms energy: -157.825328 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -584.752205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956734 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.041 local terms energy: -162.308349 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.927 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.733934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051022 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.651138 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -527.224363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.224363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435250 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -143.391 Base-Backbone interact. energy: 0.058 local terms energy: -134.583077 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -527.420849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492668 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.315 local terms energy: -140.312429 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -490.864582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.864582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873589 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -139.049 Base-Backbone interact. energy: -2.212 local terms energy: -126.190047 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.608 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.922648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.283148 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.001 local terms energy: -163.598012 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.636090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689762 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.003 local terms energy: -164.615699 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.894 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.075682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024365 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.000 local terms energy: -163.650966 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -588.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177458 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.008 local terms energy: -159.581014 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.567191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697985 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.165 local terms energy: -151.974657 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -46.305 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: 356 Temperature: 1.150000 Total energy: -582.503576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666777 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -163.334 Base-Backbone interact. energy: 0.126 local terms energy: -154.397894 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -574.300974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608617 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.017 local terms energy: -148.189194 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -511.920247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.920247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159329 (E_RNA) where: Base-Base interactions energy: -374.620 where: short stacking energy: -141.690 Base-Backbone interact. energy: 0.414 local terms energy: -138.953187 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.024 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -507.689613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417487 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -145.366 Base-Backbone interact. energy: 0.502 local terms energy: -127.814561 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -502.401768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.401768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.567363 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -137.547 Base-Backbone interact. energy: 1.630 local terms energy: -133.318052 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -613.796719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.067484 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.239 local terms energy: -169.268001 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -596.207815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331858 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.004 local terms energy: -158.852868 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.470 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.677581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788121 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.127 local terms energy: -160.400901 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.749228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197062 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.181 local terms energy: -147.987520 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -49.487 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -585.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587431 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.122 local terms energy: -158.424782 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.687 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -573.188930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.188930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289013 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.579 local terms energy: -154.477285 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -569.302646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600747 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.008 local terms energy: -142.212293 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -530.385325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.385325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240332 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -152.236 Base-Backbone interact. energy: 0.363 local terms energy: -135.918337 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -506.410448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.794990 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -146.468 Base-Backbone interact. energy: 1.306 local terms energy: -127.666261 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -498.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.624206 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -140.091 Base-Backbone interact. energy: 2.646 local terms energy: -137.129811 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.248880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.248880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.375151 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.001 local terms energy: -167.089273 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542728 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.001 local terms energy: -163.463781 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.488 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -602.357712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501593 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.239 local terms energy: -169.459995 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.661 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -596.885411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383421 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.193 local terms energy: -165.633428 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.513870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089901 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.001 local terms energy: -160.907885 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -577.913299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103143 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.001 local terms energy: -152.359507 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -576.095298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317721 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -152.100935 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -507.114035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.414289 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.244 local terms energy: -112.978854 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -43.333 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -493.496008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.688931 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -133.319 Base-Backbone interact. energy: 0.147 local terms energy: -121.944106 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -513.840047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.553668 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -140.807 Base-Backbone interact. energy: 1.509 local terms energy: -138.763629 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.983018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150116 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.157 local terms energy: -166.675483 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.664 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.029011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320805 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.001 local terms energy: -167.134638 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -591.787510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.787510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017291 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.004 local terms energy: -153.022306 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.746 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -602.375409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541579 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.008 local terms energy: -166.466264 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -578.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300614 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.001 local terms energy: -150.764834 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -582.229522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430002 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.123 local terms energy: -147.066916 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -568.216226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.645038 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.042 local terms energy: -148.446251 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -523.979756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.979756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179999 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.162 local terms energy: -139.390775 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -515.831277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.831277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.833285 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -149.023 Base-Backbone interact. energy: 0.806 local terms energy: -117.803189 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -507.221682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.221682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.958345 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -140.193 Base-Backbone interact. energy: 2.388 local terms energy: -129.548156 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055594 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.002 local terms energy: -167.008377 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -616.722215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.722215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.887612 (E_RNA) where: Base-Base interactions energy: -451.441 where: short stacking energy: -175.915 Base-Backbone interact. energy: -0.002 local terms energy: -165.444705 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -599.374914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.601244 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.001 local terms energy: -156.238483 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.340 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.595094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802767 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -157.274646 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.424 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: 360 Temperature: 1.100000 Total energy: -582.234152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424544 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.003 local terms energy: -155.378693 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -573.986349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393143 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.001 local terms energy: -150.718913 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -564.949156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289984 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -162.588 Base-Backbone interact. energy: 0.317 local terms energy: -133.615255 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -516.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.516455 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.907 local terms energy: -133.141507 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -502.122789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.122789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813252 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.774 local terms energy: -119.768429 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -490.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432156 (E_RNA) where: Base-Base interactions energy: -360.275 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.318 local terms energy: -131.839257 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -612.500305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671960 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.001 local terms energy: -170.611306 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.036 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.376315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.629455 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.323 local terms energy: -161.884237 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -586.408526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609293 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.000 local terms energy: -156.472570 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.204064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368357 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.001 local terms energy: -154.932106 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.677 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -578.867617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067389 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.008 local terms energy: -160.068089 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -570.067145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.067145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342083 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.001 local terms energy: -143.781541 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -563.425566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970716 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.004 local terms energy: -145.031365 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -529.187848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.187848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559166 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -142.767 Base-Backbone interact. energy: -1.210 local terms energy: -131.801995 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -498.304223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.457238 (E_RNA) where: Base-Base interactions energy: -374.357 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.027 local terms energy: -125.410149 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -494.652901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.652901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.593711 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.949 local terms energy: -137.545771 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -608.145991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400000 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.003 local terms energy: -163.683177 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -618.352810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.352810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520482 (E_RNA) where: Base-Base interactions energy: -448.197 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.000 local terms energy: -170.323500 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -52.729 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -595.240220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297397 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.015 local terms energy: -154.829592 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.160518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393744 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.002 local terms energy: -156.251085 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.942913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514513 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.607 local terms energy: -158.683941 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.562896 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.005 local terms energy: -146.184996 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -567.939028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011036 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.046293 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -50.047 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -521.251651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603979 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -142.117 Base-Backbone interact. energy: 0.393 local terms energy: -127.880575 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -488.729724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807634 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -130.053 Base-Backbone interact. energy: -1.179 local terms energy: -131.148626 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -491.111167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.111167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479738 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.446 local terms energy: -120.611342 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.713925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.713925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188370 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -177.473 Base-Backbone interact. energy: -0.002 local terms energy: -162.943802 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.145954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535169 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.002 local terms energy: -165.278355 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.616662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.806532 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.295 local terms energy: -160.697815 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.011 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -588.141548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535103 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.661111 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.499 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.456108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604414 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.632 local terms energy: -156.337583 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -578.037398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643521 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.007 local terms energy: -155.717695 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -562.724597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275979 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.003 local terms energy: -155.344728 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -500.698166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.878256 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -132.619 Base-Backbone interact. energy: 5.890 local terms energy: -122.051347 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -521.361695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.601265 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.539 local terms energy: -134.858143 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -486.599565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289527 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -131.912 Base-Backbone interact. energy: 0.491 local terms energy: -120.617717 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -617.000742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.000742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.334831 (E_RNA) where: Base-Base interactions energy: -453.307 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.279 local terms energy: -163.749192 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -598.393207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532020 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.010 local terms energy: -160.483680 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.497 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: 364 Temperature: 1.000000 Total energy: -587.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472241 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.126 local terms energy: -156.595689 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -50.596 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -598.092293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371004 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.001 local terms energy: -157.358601 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.294 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: 364 Temperature: 1.100000 Total energy: -573.309120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774579 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.006 local terms energy: -148.165915 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -577.719363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928712 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.009 local terms energy: -161.395436 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.472 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -567.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.617654 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.004 local terms energy: -146.369863 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -510.518838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106475 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.593 local terms energy: -138.417348 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.768 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -514.346745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.346745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.851456 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -144.526 Base-Backbone interact. energy: 0.214 local terms energy: -126.524782 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -480.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.085961 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -133.550 Base-Backbone interact. energy: 0.994 local terms energy: -119.538377 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -609.608139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.608139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708280 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.001 local terms energy: -169.570057 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.551 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.045975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273041 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.043 local terms energy: -169.383906 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.997365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169573 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.044 local terms energy: -162.086500 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.023977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263032 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.041 local terms energy: -154.914190 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.988 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: 365 Temperature: 1.100000 Total energy: -575.665260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.994439 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -148.254419 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -584.836649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091793 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.012 local terms energy: -156.591673 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.532 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -568.635508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074837 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.001 local terms energy: -149.108540 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -521.845655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.397278 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -142.478 Base-Backbone interact. energy: 0.295 local terms energy: -135.815351 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -495.933039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.933039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.967924 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -140.259 Base-Backbone interact. energy: 3.929 local terms energy: -127.931949 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -34.427 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -478.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344808 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -133.939 Base-Backbone interact. energy: 1.792 local terms energy: -124.660416 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.824251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.017497 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.124 local terms energy: -158.853441 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.076432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403305 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.124 local terms energy: -161.231428 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.860 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.013256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131712 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.002 local terms energy: -162.413769 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -583.748333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928823 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.003 local terms energy: -157.969053 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -584.447038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544204 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.122 local terms energy: -139.561237 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -47.879 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -571.775874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203039 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.123 local terms energy: -154.225333 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -524.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126173 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -148.961 Base-Backbone interact. energy: 3.092 local terms energy: -132.269890 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -562.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197490 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.006 local terms energy: -136.501552 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -494.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840402 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.133 local terms energy: -131.571221 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -487.013977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.013977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.546417 (E_RNA) where: Base-Base interactions energy: -364.543 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.535 local terms energy: -122.467969 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.737531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.062260 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.000 local terms energy: -169.843164 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -607.742288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164400 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.003 local terms energy: -165.356308 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -52.172 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378407 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.004 local terms energy: -163.858905 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -592.260934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437618 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.002 local terms energy: -158.499922 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.741 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -570.611640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410526 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.627955 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -527.254533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.254533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.873228 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -143.381 Base-Backbone interact. energy: 0.524 local terms energy: -136.292739 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.294972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997817 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.002 local terms energy: -144.974428 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -556.746940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.155548 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.333 local terms energy: -138.115403 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -490.943428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.943428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722833 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -131.723 Base-Backbone interact. energy: 5.829 local terms energy: -139.333878 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -488.629669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.227691 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -130.105 Base-Backbone interact. energy: -1.060 local terms energy: -137.641647 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.578341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761989 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.240 local terms energy: -164.608992 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.293 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.246343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650665 (E_RNA) where: Base-Base interactions energy: -445.974 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.002 local terms energy: -150.674611 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.474 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -597.738188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.738188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046917 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.001 local terms energy: -161.135836 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -583.997609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188767 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.001 local terms energy: -147.615228 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -584.941842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044902 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.157 local terms energy: -165.178841 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -533.018524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755323 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -143.542 Base-Backbone interact. energy: 0.712 local terms energy: -138.379587 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.182360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.182360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487583 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.004 local terms energy: -150.151140 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -49.055 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -560.436670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107838 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.588 local terms energy: -157.782640 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.407 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -481.299385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.299385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.936502 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -131.292 Base-Backbone interact. energy: 1.531 local terms energy: -129.216481 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -493.952901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123595 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.423 local terms energy: -122.961666 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.705262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990470 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.150 local terms energy: -164.518269 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -598.389254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744982 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.588 local terms energy: -159.678228 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -596.210706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.210706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337283 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.002 local terms energy: -157.262698 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.285 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -593.586725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670245 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.622238 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -584.818859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961722 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.000 local terms energy: -150.736191 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -567.922746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391867 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.149 local terms energy: -143.016066 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -528.788640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.788640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.884355 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -139.846 Base-Backbone interact. energy: -2.140 local terms energy: -134.935220 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -39.090 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -571.976839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262075 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -155.849902 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.755 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -473.888277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.819544 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -140.041 Base-Backbone interact. energy: 2.310 local terms energy: -116.711926 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -481.193433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.193433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.362111 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.272 local terms energy: -114.815848 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -610.434588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.434588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662013 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -165.231505 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -603.623815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.804119 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.003 local terms energy: -163.191109 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.847 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -607.717178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.954450 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.008 local terms energy: -163.821538 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.408 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.289872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428467 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -157.766556 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -568.297500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542002 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.004 local terms energy: -147.180368 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.006702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308640 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.500283 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.087 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -565.501652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660583 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.011 local terms energy: -147.005758 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -522.309514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.309514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.684931 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.181 local terms energy: -129.229817 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -488.744191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745732 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -140.806 Base-Backbone interact. energy: 14.819 local terms energy: -136.182461 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -461.934766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.434875 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -126.802 Base-Backbone interact. energy: 1.563 local terms energy: -129.238149 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -601.336118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969313 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.049 local terms energy: -161.178319 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.351631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483010 (E_RNA) where: Base-Base interactions energy: -445.505 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.002 local terms energy: -156.976396 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -53.485 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.967352 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.575 local terms energy: -160.369722 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -589.464510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577158 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.004 local terms energy: -154.225282 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.780 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -581.523299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601465 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.001 local terms energy: -146.086116 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -577.188142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766091 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -154.207377 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -588.157337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376070 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.000 local terms energy: -159.740455 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -497.168543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.970252 (E_RNA) where: Base-Base interactions energy: -363.772 where: short stacking energy: -139.854 Base-Backbone interact. energy: 1.907 local terms energy: -138.105443 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -500.444984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119951 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -135.357 Base-Backbone interact. energy: 0.362 local terms energy: -136.761754 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -482.781997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.781997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.168591 (E_RNA) where: Base-Base interactions energy: -354.960 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.417 local terms energy: -130.910350 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.551233 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.002 local terms energy: -171.511323 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -600.072358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507085 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.000 local terms energy: -160.377028 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -588.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838453 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.001 local terms energy: -155.584690 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -598.542607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744293 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.412 local terms energy: -158.095417 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.677 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: 372 Temperature: 1.100000 Total energy: -583.264790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511619 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.084 local terms energy: -146.527761 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.659 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -578.303190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534125 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.001 local terms energy: -151.427519 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -49.062 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -573.767870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220817 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -152.747696 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -504.253482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.253482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.296569 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -138.940 Base-Backbone interact. energy: -1.251 local terms energy: -129.807024 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -495.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555617 (E_RNA) where: Base-Base interactions energy: -363.272 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.397 local terms energy: -134.569238 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -490.399099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.399099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.115199 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -135.303 Base-Backbone interact. energy: 0.096 local terms energy: -132.741157 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.184 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -615.478904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.586070 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.001 local terms energy: -171.897187 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.145 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.458381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.458381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694014 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.002 local terms energy: -156.962946 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -594.036003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537264 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.002 local terms energy: -164.397281 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -591.959406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323280 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.003 local terms energy: -150.701997 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.504918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.504918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756117 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.001 local terms energy: -147.924937 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -573.109485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561779 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.206 local terms energy: -154.461320 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -570.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355665 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.123 local terms energy: -149.352877 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -498.186782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.285401 (E_RNA) where: Base-Base interactions energy: -362.521 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.061 local terms energy: -136.702941 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -474.841323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.841323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.958303 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -136.583 Base-Backbone interact. energy: 6.729 local terms energy: -127.537383 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -494.300533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.300533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345736 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.357 local terms energy: -116.554817 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -616.546132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.546132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680165 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.000 local terms energy: -171.242176 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -594.855362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885824 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.727261 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.832 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.392906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793073 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.002 local terms energy: -159.125275 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.985 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -590.305470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765655 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.079 local terms energy: -160.764130 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.779 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -588.489166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718431 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.280 local terms energy: -159.106173 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -576.419845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600478 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.001 local terms energy: -156.640694 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.373298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840225 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.003 local terms energy: -143.965010 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -47.726 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -490.161934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.161934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.224913 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.316 local terms energy: -133.374462 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -34.971 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -509.336909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.329780 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -143.534 Base-Backbone interact. energy: -1.095 local terms energy: -136.116968 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -482.596760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.140587 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.340 local terms energy: -116.060785 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -616.293860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.293860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.431306 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.001 local terms energy: -168.905831 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -610.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.624048 (E_RNA) where: Base-Base interactions energy: -447.488 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.002 local terms energy: -163.134710 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -594.022377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114707 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -154.797191 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.232978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442919 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.043 local terms energy: -154.297945 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -584.464917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000686 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.134 local terms energy: -151.247007 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.290 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -573.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636726 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.577 local terms energy: -138.528969 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.624 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -567.220201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871132 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.001 local terms energy: -145.710500 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -495.976922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832955 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.134 local terms energy: -129.627489 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.907 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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -518.800138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.800138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.102728 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.630 local terms energy: -135.036246 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -477.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.557666 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -138.953 Base-Backbone interact. energy: 6.200 local terms energy: -118.540953 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -611.351047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383950 (E_RNA) where: Base-Base interactions energy: -447.155 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.082 local terms energy: -164.147216 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -602.323145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715127 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.001 local terms energy: -156.620926 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690900 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.007 local terms energy: -164.073229 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.504 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.780497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161420 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.239 local terms energy: -160.651368 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.069 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: 376 Temperature: 1.100000 Total energy: -580.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309285 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.171578 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -570.491540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947208 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.292 local terms energy: -148.868392 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -573.399476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918161 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.002 local terms energy: -149.386852 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.908 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -500.290214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.290214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782179 (E_RNA) where: Base-Base interactions energy: -371.449 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.270 local terms energy: -130.062488 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -513.090780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.129423 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -136.205 Base-Backbone interact. energy: 3.117 local terms energy: -139.766342 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -463.586742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.586742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.697887 (E_RNA) where: Base-Base interactions energy: -353.042 where: short stacking energy: -131.511 Base-Backbone interact. energy: 0.040 local terms energy: -114.638943 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -610.283014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.283014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372367 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.289 local terms energy: -161.070486 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.217 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: 377 Temperature: 0.950000 Total energy: -607.851251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942559 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.575 local terms energy: -160.789393 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.152 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: 377 Temperature: 1.000000 Total energy: -598.437002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648922 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.002 local terms energy: -161.376643 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.711 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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -597.244670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320373 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.160 local terms energy: -161.171042 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.548 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.975479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356429 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.001 local terms energy: -156.075816 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -578.497699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.497699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680083 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.001 local terms energy: -147.695004 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.883572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747898 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.042 local terms energy: -146.548119 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -531.835987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.835987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321685 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.747 local terms energy: -138.842452 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -41.490 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -477.472369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.472369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154598 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -137.069 Base-Backbone interact. energy: 2.610 local terms energy: -117.287452 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -474.191331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.191331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007746 (E_RNA) where: Base-Base interactions energy: -353.734 where: short stacking energy: -125.978 Base-Backbone interact. energy: 1.600 local terms energy: -123.874143 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -610.485816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604763 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.041 local terms energy: -160.345378 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -610.843810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.100676 (E_RNA) where: Base-Base interactions energy: -451.512 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.000 local terms energy: -159.588910 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.776624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088331 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.002 local terms energy: -161.667833 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.876 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.567967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071100 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.199 local terms energy: -155.525611 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.529 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.295461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986490 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.796 local terms energy: -152.494423 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -47.767 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -563.179269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495692 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.002 local terms energy: -147.867235 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -46.729 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -576.114210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872751 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.005 local terms energy: -156.998126 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -533.363879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066621 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -144.146 Base-Backbone interact. energy: 0.460 local terms energy: -149.207110 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -41.202 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -483.887360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.887360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117460 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.242 local terms energy: -122.336113 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -471.196280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596355 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -142.189 Base-Backbone interact. energy: 0.881 local terms energy: -110.490651 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -608.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806584 (E_RNA) where: Base-Base interactions energy: -448.527 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.283 local terms energy: -159.996510 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.239 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.159987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.536773 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.005 local terms energy: -163.749870 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.555773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620249 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.042 local terms energy: -162.824069 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.543365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896059 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.212 local terms energy: -160.552868 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -579.373342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843299 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.002 local terms energy: -152.473888 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -576.475105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890709 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.080 local terms energy: -150.951144 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -48.624 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -554.166976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377385 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.631 local terms energy: -137.265490 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -532.846619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.444271 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.090 local terms energy: -141.529852 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -41.612 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -484.914744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.144085 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -136.671 Base-Backbone interact. energy: 2.353 local terms energy: -120.865206 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -502.319791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.021591 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.223 local terms energy: -130.338874 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.680 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -611.135890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.268881 (E_RNA) where: Base-Base interactions energy: -447.762 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.582 local terms energy: -162.925312 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -606.349980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.349980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540844 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.000 local terms energy: -166.719079 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.475440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050324 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.122 local terms energy: -155.765154 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -597.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445849 (E_RNA) where: Base-Base interactions energy: -441.193 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.577 local terms energy: -155.675975 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.504 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.962049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393808 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -147.708507 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -583.745645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343166 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.123 local terms energy: -153.084807 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -560.403381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187551 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.010 local terms energy: -142.197873 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -46.590 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -544.864413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.864413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578090 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -149.617 Base-Backbone interact. energy: 0.111 local terms energy: -142.784488 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -500.906280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.756227 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.283 local terms energy: -132.560821 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -475.061862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.040810 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.014 local terms energy: -134.205414 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -614.803043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.803043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964431 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.197 local terms energy: -165.633415 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -48.648 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: 381 Temperature: 0.950000 Total energy: -594.443292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888870 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.002 local terms energy: -156.643473 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -594.066907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322749 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -156.716562 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.349 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -598.681115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.174904 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.983667 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -580.110305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302122 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.003 local terms energy: -149.259407 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.766 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -582.937945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.937945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082886 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.000 local terms energy: -161.008360 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.901 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -560.182989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138641 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.195 local terms energy: -154.803283 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -512.529264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712698 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.096 local terms energy: -127.263348 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -41.833 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -506.293753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.293753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.494572 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.468 local terms energy: -115.274591 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -40.187 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -473.005334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.618523 (E_RNA) where: Base-Base interactions energy: -353.366 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.131 local terms energy: -124.382805 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -35.877 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -604.014465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251348 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.302 local terms energy: -165.655393 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.895092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033788 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.280 local terms energy: -166.317731 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -50.384 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.406469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510212 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.001 local terms energy: -170.570464 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -49.598 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -598.344907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766737 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.631 local terms energy: -161.083849 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -51.733 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -589.655653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155743 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.003 local terms energy: -159.316332 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -52.284 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -575.963847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293088 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.000 local terms energy: -157.380422 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.242 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -565.990834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318387 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -157.604 Base-Backbone interact. energy: 0.019 local terms energy: -149.104702 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -514.989680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972908 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.241 local terms energy: -124.803864 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -515.522821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.522821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.062887 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -146.793 Base-Backbone interact. energy: 1.634 local terms energy: -127.281097 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.561 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -472.051543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.051543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513752 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -135.454 Base-Backbone interact. energy: 1.043 local terms energy: -127.298977 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 3.462 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -602.283653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502902 (E_RNA) where: Base-Base interactions energy: -448.102 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.289 local terms energy: -154.112233 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.116852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227499 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.122 local terms energy: -166.807034 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.051 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: 383 Temperature: 1.000000 Total energy: -599.460049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651377 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.786 local terms energy: -165.604815 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -595.780541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239527 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.292 local terms energy: -169.487203 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -52.849 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -592.452498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.617940 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.000 local terms energy: -164.113237 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.743 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -561.673849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229614 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.246 local terms energy: -152.787161 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.790 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173697 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.000 local terms energy: -146.760984 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -521.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512059 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.202 local terms energy: -128.844249 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -513.411666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.411666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.948082 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -145.483 Base-Backbone interact. energy: 0.524 local terms energy: -124.964437 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -39.224 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -480.671011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229953 (E_RNA) where: Base-Base interactions energy: -362.458 where: short stacking energy: -128.329 Base-Backbone interact. energy: 0.611 local terms energy: -120.383153 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -608.500088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517112 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -160.872150 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.183895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606934 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.198 local terms energy: -154.659121 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.852 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.224729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400061 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.673701 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.360 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.958166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119427 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.240 local terms energy: -152.725038 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.207 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: 384 Temperature: 1.100000 Total energy: -573.185712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667345 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.011 local terms energy: -156.526459 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.807 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -579.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459201 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -148.007931 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -571.203462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581280 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.414 local terms energy: -154.953958 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -518.587248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369942 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -142.637 Base-Backbone interact. energy: 1.705 local terms energy: -139.895214 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -487.994179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.549469 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.443 local terms energy: -128.739616 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -477.992131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.992131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.055845 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -137.981 Base-Backbone interact. energy: 0.231 local terms energy: -113.310579 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723206 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.009 local terms energy: -175.213433 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -599.414367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579790 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.000 local terms energy: -166.634896 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -50.464 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -593.894922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128502 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.280 local terms energy: -159.137950 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.014 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -583.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563079 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.002 local terms energy: -149.146827 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.880714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245532 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.122 local terms energy: -151.940659 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -576.014211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735736 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.042 local terms energy: -160.311658 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.041 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -566.232299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615627 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.010 local terms energy: -150.149863 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -50.265 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -487.324574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.324574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.197659 (E_RNA) where: Base-Base interactions energy: -363.269 where: short stacking energy: -140.806 Base-Backbone interact. energy: 0.043 local terms energy: -124.971246 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -493.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303366 (E_RNA) where: Base-Base interactions energy: -377.657 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.934 local terms energy: -115.711930 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -499.404996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.404996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.061212 (E_RNA) where: Base-Base interactions energy: -373.120 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.112 local terms energy: -127.829093 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.169156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.169156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427343 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -174.293828 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.586 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.431139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.844867 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.249 local terms energy: -167.468317 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -601.782969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.956816 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.000 local terms energy: -163.393607 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.867 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.345516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539385 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.007 local terms energy: -145.717874 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -583.866262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927850 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.123 local terms energy: -160.443651 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.710 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557138 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.002 local terms energy: -158.841684 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -575.769168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229847 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.000 local terms energy: -151.952331 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -489.830685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.830685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558183 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.328 local terms energy: -130.775657 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -502.488784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.488784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.070510 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -140.873 Base-Backbone interact. energy: 0.319 local terms energy: -126.978782 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -460.116976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.116976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.873469 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -121.496 Base-Backbone interact. energy: 1.182 local terms energy: -112.776701 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -600.441105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632683 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.001 local terms energy: -167.735337 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.145 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -601.952326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114459 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.003 local terms energy: -161.394725 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -607.633136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.811687 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.000 local terms energy: -165.515417 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.344 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -578.687184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827023 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.001 local terms energy: -146.450991 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.450000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819118 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.156 local terms energy: -158.202389 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -581.321158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551829 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.261 local terms energy: -160.983338 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.404 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -572.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475548 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.002 local terms energy: -151.899444 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -519.845771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.845771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.421929 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -142.461 Base-Backbone interact. energy: 3.455 local terms energy: -128.605253 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.728 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -491.130709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.130709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425792 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -138.084 Base-Backbone interact. energy: 0.047 local terms energy: -141.733306 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -487.077044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.660515 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -134.033 Base-Backbone interact. energy: 1.166 local terms energy: -122.435462 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -604.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469324 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.002 local terms energy: -157.264019 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.858486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082218 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.412 local terms energy: -167.578877 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -52.516 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: 388 Temperature: 1.000000 Total energy: -593.941782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122450 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.004 local terms energy: -164.759240 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -586.100169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208944 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -154.555715 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.444 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.737408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895363 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.003 local terms energy: -157.994170 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.951153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184187 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.576 local terms energy: -150.969284 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -577.776520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067283 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.000 local terms energy: -155.370692 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -520.426811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.426811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.535735 (E_RNA) where: Base-Base interactions energy: -379.691 where: short stacking energy: -146.796 Base-Backbone interact. energy: 2.391 local terms energy: -144.235405 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -506.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.740423 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.944 local terms energy: -128.488264 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -481.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.432965 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.375 local terms energy: -124.524235 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.381 (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: 389 Temperature: 0.900000 Total energy: -602.782456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891418 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.003 local terms energy: -162.810177 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -591.602891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087795 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.289 local terms energy: -161.051849 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.839 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -592.977571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410797 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.000 local terms energy: -162.554673 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.503 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -596.762982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029169 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -156.359489 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.384 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477058 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.006 local terms energy: -149.692208 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.362 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -578.891654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417684 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.213 local terms energy: -164.041141 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -50.456 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -570.655915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927693 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.002 local terms energy: -146.128764 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -523.731506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.731506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388933 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -148.399 Base-Backbone interact. energy: 0.998 local terms energy: -126.324270 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -495.878055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.878055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299174 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -142.595 Base-Backbone interact. energy: 1.090 local terms energy: -114.330618 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -479.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740283 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -130.283 Base-Backbone interact. energy: 0.022 local terms energy: -123.031476 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -34.344 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -599.369195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508390 (E_RNA) where: Base-Base interactions energy: -441.395 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.046 local terms energy: -158.067583 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -601.694963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877048 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.283 local terms energy: -157.174807 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.436 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: 390 Temperature: 1.000000 Total energy: -585.508807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.508807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109107 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.000 local terms energy: -161.951220 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.768 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -588.728016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063831 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.001 local terms energy: -161.335533 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -586.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940412 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -165.031 Base-Backbone interact. energy: 0.263 local terms energy: -161.880775 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.506580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964085 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.001 local terms energy: -145.914352 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -585.720489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221886 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.000 local terms energy: -151.148540 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.288 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -517.120271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.120271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.083309 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.255 local terms energy: -138.082770 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.963 (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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -509.686024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.686024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384097 (E_RNA) where: Base-Base interactions energy: -370.635 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.164 local terms energy: -140.585901 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -464.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.664588 (E_RNA) where: Base-Base interactions energy: -354.015 where: short stacking energy: -133.646 Base-Backbone interact. energy: 2.182 local terms energy: -118.831312 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -609.567885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.567885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625345 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -169.305953 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -590.542064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816411 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.168 local terms energy: -149.818952 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -587.265803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600954 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -164.298405 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -603.512571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586348 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.001 local terms energy: -162.815082 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -580.685473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158847 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.000 local terms energy: -154.293984 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -575.393594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539127 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.593 local terms energy: -153.739261 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.736 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -568.645445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892903 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.003 local terms energy: -148.118871 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -517.109146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899194 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -147.653 Base-Backbone interact. energy: 0.821 local terms energy: -141.661737 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -500.237730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.237730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.735930 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -137.951 Base-Backbone interact. energy: 1.180 local terms energy: -121.799405 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -467.644606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.644606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.175341 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -139.727 Base-Backbone interact. energy: 1.422 local terms energy: -115.197459 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -604.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721261 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.167 local terms energy: -164.097686 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.050794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.050794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535298 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.587 local terms energy: -171.953359 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -48.704 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -610.259416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.259416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684192 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.239 local terms energy: -163.110754 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.862 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.548079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567289 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.338 local terms energy: -155.526517 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -575.251805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778828 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.001 local terms energy: -154.978668 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -579.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974439 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.003 local terms energy: -149.457621 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -564.871530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081671 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.122 local terms energy: -153.175190 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -518.978402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.978402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.533553 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -142.799 Base-Backbone interact. energy: 0.400 local terms energy: -141.720877 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -499.735113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422182 (E_RNA) where: Base-Base interactions energy: -369.017 where: short stacking energy: -129.602 Base-Backbone interact. energy: 1.176 local terms energy: -132.580390 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -509.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.680816 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -139.108 Base-Backbone interact. energy: 4.406 local terms energy: -127.880203 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.732 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -609.493949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839240 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.576 local terms energy: -170.563726 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -608.299028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.299028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488954 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.000 local terms energy: -170.355703 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.038 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: 393 Temperature: 1.000000 Total energy: -593.068453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206461 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.287 local terms energy: -158.022787 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.890 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.153153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654379 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.042 local terms energy: -164.003779 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.046 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -592.846407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790807 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.588 local terms energy: -158.233144 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.944 (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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.232179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.232179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555415 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.000 local terms energy: -149.614752 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981592 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.042 local terms energy: -152.015875 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -47.591 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -530.938039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.413732 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -152.716 Base-Backbone interact. energy: -1.767 local terms energy: -136.132199 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -473.076459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.076459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.822014 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.265 local terms energy: -125.919387 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -479.674221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307938 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -131.374 Base-Backbone interact. energy: -1.040 local terms energy: -112.687761 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.433017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.574913 (E_RNA) where: Base-Base interactions energy: -446.415 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.001 local terms energy: -167.159001 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -52.277 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: 394 Temperature: 0.950000 Total energy: -601.524104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878281 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.002 local terms energy: -171.711858 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -599.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211812 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.004 local terms energy: -165.448037 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.729 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -587.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978384 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.239 local terms energy: -153.160582 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.956 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -594.507139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649816 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.000 local terms energy: -157.010964 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -584.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951098 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.041 local terms energy: -150.881946 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -562.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179634 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.000 local terms energy: -147.467290 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.124 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -516.942819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560470 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -142.383 Base-Backbone interact. energy: 2.644 local terms energy: -131.740331 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -485.079828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.079828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993400 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.359 local terms energy: -120.536091 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -481.054532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.054532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.745881 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -134.557 Base-Backbone interact. energy: 2.938 local terms energy: -122.993753 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.201378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.201378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.637199 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.001 local terms energy: -158.817380 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.563 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: 395 Temperature: 0.950000 Total energy: -612.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.605496 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.085 local terms energy: -171.109479 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.425929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778554 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.577 local terms energy: -158.893634 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.734733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046196 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.005 local terms energy: -154.815834 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -573.034299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347601 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.000 local terms energy: -147.512820 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.214 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -566.373593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071233 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.001 local terms energy: -147.920846 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -47.111 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -579.378731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497280 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.002 local terms energy: -156.471029 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -532.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.881638 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -147.553 Base-Backbone interact. energy: 1.587 local terms energy: -139.783925 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -491.333446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.109613 (E_RNA) where: Base-Base interactions energy: -364.555 where: short stacking energy: -142.745 Base-Backbone interact. energy: 2.712 local terms energy: -131.266707 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -479.821049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.821049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979051 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.245 local terms energy: -129.559285 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.887992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013875 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.003 local terms energy: -163.766057 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.543462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.161285 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.157 local terms energy: -164.544867 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.699 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -588.133422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265969 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -156.892636 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -601.194826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.194826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.343227 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.290 local terms energy: -153.805199 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.553 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -591.569766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815271 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.002 local terms energy: -157.247948 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -566.154988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398725 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -141.623589 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.892 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -559.647307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458260 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.004 local terms energy: -147.558093 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -515.863789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.217147 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -143.699 Base-Backbone interact. energy: 2.337 local terms energy: -133.269415 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -511.714214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.191387 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.016 local terms energy: -140.664938 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -473.895217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530783 (E_RNA) where: Base-Base interactions energy: -352.054 where: short stacking energy: -125.093 Base-Backbone interact. energy: 2.161 local terms energy: -124.637167 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -36.797 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -609.474525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636028 (E_RNA) where: Base-Base interactions energy: -447.858 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.001 local terms energy: -161.776763 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.523428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.796741 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.001 local terms energy: -159.390036 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.873 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -592.870371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136471 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.000 local terms energy: -159.990597 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -590.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288192 (E_RNA) where: Base-Base interactions energy: -425.551 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.122 local terms energy: -165.615586 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.765 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: 397 Temperature: 1.100000 Total energy: -590.011615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115606 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.005 local terms energy: -156.376862 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.212 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -579.360423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569932 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.006 local terms energy: -152.975152 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -554.163003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.163003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357930 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.012 local terms energy: -138.726971 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -495.139641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388773 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -137.475 Base-Backbone interact. energy: -1.368 local terms energy: -129.699989 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -532.359709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744401 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.989 local terms energy: -146.274613 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -487.245001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.245001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.903807 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.347 local terms energy: -132.772138 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.585449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.752351 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.159 local terms energy: -160.737553 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.622 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: 398 Temperature: 0.950000 Total energy: -595.185736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425170 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.011 local terms energy: -158.036175 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -598.338790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456047 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.241 local terms energy: -163.996152 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.277 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -587.810513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.810513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064355 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.003 local terms energy: -154.203490 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.693376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878772 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.002 local terms energy: -156.315012 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -578.095832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751530 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.001 local terms energy: -150.973213 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -523.837513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677842 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.596 local terms energy: -142.029318 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 2.840 (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: 398 Temperature: 1.250000 Total energy: -551.850644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215105 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.002 local terms energy: -132.677174 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -47.412 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: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -511.115889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.115889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.799330 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -141.554 Base-Backbone interact. energy: 0.466 local terms energy: -131.282615 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -491.384834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185235 (E_RNA) where: Base-Base interactions energy: -376.385 where: short stacking energy: -135.447 Base-Backbone interact. energy: 0.332 local terms energy: -116.132218 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -34.957 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.364935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.364935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417490 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.331 local terms energy: -160.748899 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.419 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -605.530319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.530319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944066 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.003 local terms energy: -157.185098 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -597.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287843 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -157.755788 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -598.968529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173850 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.002 local terms energy: -161.391072 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389943 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.124 local terms energy: -153.494470 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.655 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: 3.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -569.786329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388953 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.001 local terms energy: -151.968774 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -519.277686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034083 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -141.633 Base-Backbone interact. energy: 0.398 local terms energy: -148.265833 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -552.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260503 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.637 local terms energy: -143.206425 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -524.139055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.139055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.787529 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -154.061 Base-Backbone interact. energy: 3.054 local terms energy: -129.622221 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -489.261764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.261764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858649 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -135.599 Base-Backbone interact. energy: 0.602 local terms energy: -120.422881 where: bonds (distance) C4'-P energy: -8.328 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -36.167 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.084474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265104 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.002 local terms energy: -163.438159 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -608.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387900 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -171.232522 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.196988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288097 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.001 local terms energy: -164.995976 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.038 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -589.417950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699965 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.003 local terms energy: -146.659848 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -579.152183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709955 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.165 local terms energy: -151.547804 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.531 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418778 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -165.469 Base-Backbone interact. energy: 0.335 local terms energy: -157.051626 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -556.147919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601525 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.004 local terms energy: -145.546355 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -518.968984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643286 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.618 local terms energy: -132.315281 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.386 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -521.158558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787112 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -148.120 Base-Backbone interact. energy: 6.869 local terms energy: -134.331782 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -470.514474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.514474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148220 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -140.378 Base-Backbone interact. energy: 0.402 local terms energy: -116.614362 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -614.163919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543129 (E_RNA) where: Base-Base interactions energy: -445.529 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.606 local terms energy: -168.671868 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.545863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.545863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607853 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.000 local terms energy: -156.822792 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -600.758258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904141 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.370 local terms energy: -169.273133 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -591.744427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220034 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.000 local terms energy: -162.067661 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.228 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.965351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422126 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.010 local terms energy: -160.526995 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -558.420048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204882 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.006 local terms energy: -146.599970 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.283310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421305 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -159.925 Base-Backbone interact. energy: 1.838 local terms energy: -149.814519 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -46.250 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.062710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385595 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.590 local terms energy: -137.871708 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -39.849 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -510.662607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159460 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.224 local terms energy: -129.696217 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -466.394211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.299363 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -127.005 Base-Backbone interact. energy: 2.495 local terms energy: -121.070190 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -30.678 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.743258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.743258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865247 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.001 local terms energy: -163.254613 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -603.394588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.394588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526186 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.028 local terms energy: -159.423048 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -598.677432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744821 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.000 local terms energy: -167.882844 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.433357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618312 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.066 local terms energy: -164.232297 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.026 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.696115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110813 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.293 local terms energy: -152.268796 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.458 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -559.337255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.569891 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.098 local terms energy: -132.133296 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -47.027 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -538.992011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495453 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.691 local terms energy: -134.705181 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.222103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588796 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.290 local terms energy: -152.242939 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -471.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.546646 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -128.809 Base-Backbone interact. energy: 1.991 local terms energy: -123.528513 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -479.230396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.230396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.160909 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.145 local terms energy: -123.359039 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.716 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.010640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.010640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110227 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.003 local terms energy: -173.254035 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -51.521 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -599.906452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428341 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.043 local terms energy: -164.167159 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.714 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.816408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945463 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.575 local terms energy: -162.753502 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -599.207324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392948 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.003 local terms energy: -153.860326 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -580.494435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833946 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.000 local terms energy: -151.931597 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.368503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800975 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.014 local terms energy: -151.837051 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -525.412584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.185290 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -142.940 Base-Backbone interact. energy: 0.268 local terms energy: -139.302197 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -554.935753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269714 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.244 local terms energy: -145.064399 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.334 (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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -490.048692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490362 (E_RNA) where: Base-Base interactions energy: -364.686 where: short stacking energy: -132.039 Base-Backbone interact. energy: 5.951 local terms energy: -136.754679 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -491.173463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.111068 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -140.020 Base-Backbone interact. energy: 0.623 local terms energy: -109.007008 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.693636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923338 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.002 local terms energy: -168.846768 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -606.230839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.230839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294305 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.608 local terms energy: -166.268601 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.718775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933025 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.002 local terms energy: -164.012959 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.384 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -584.607360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053633 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.042 local terms energy: -156.128273 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.577315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961281 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.000 local terms energy: -156.829236 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -573.842366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054860 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.048 local terms energy: -159.488600 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.336 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -573.296986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844771 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -162.336 Base-Backbone interact. energy: 0.389 local terms energy: -147.459658 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -521.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857512 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.674 local terms energy: -142.274112 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -507.465815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.004801 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -140.110 Base-Backbone interact. energy: 2.806 local terms energy: -135.447481 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.478 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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -499.314560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.217057 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.097 local terms energy: -134.991243 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.544553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736555 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.001 local terms energy: -164.619554 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.044302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220255 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -166.087074 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -606.266279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509575 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.002 local terms energy: -173.814535 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -53.198 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -584.372167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878570 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.002 local terms energy: -162.847366 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.068 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.207032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542408 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.001 local terms energy: -152.822926 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -566.202670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514335 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.163 local terms energy: -151.280384 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.383 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -574.994647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562452 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.006 local terms energy: -154.670191 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.097 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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -529.276584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.074976 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -148.989 Base-Backbone interact. energy: 2.469 local terms energy: -133.026511 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -496.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.331871 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.975 local terms energy: -125.945692 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -480.513870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.533862 (E_RNA) where: Base-Base interactions energy: -360.937 where: short stacking energy: -130.806 Base-Backbone interact. energy: 1.418 local terms energy: -123.014537 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.882317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253396 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.042 local terms energy: -168.037299 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -51.448 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: 406 Temperature: 0.950000 Total energy: -595.511315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635209 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.402 local terms energy: -150.668234 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.652042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164378 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.005 local terms energy: -165.413989 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -593.022593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.022593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151726 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.010 local terms energy: -156.367083 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.632141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106112 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.123 local terms energy: -148.558304 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -566.927934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.187455 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.002 local terms energy: -152.598533 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -566.735241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070466 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.004 local terms energy: -147.082969 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -514.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.283893 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -141.732 Base-Backbone interact. energy: 1.145 local terms energy: -131.786162 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -38.501 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: 406 Temperature: 1.300000 Total energy: -487.763494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.763494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.192834 (E_RNA) where: Base-Base interactions energy: -360.878 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.198 local terms energy: -128.116278 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -481.901434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525107 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -137.320 Base-Backbone interact. energy: 3.432 local terms energy: -109.782758 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -616.324021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859263 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.001 local terms energy: -171.836371 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -594.382683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630475 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.123 local terms energy: -151.363520 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -594.121177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666582 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.238 local terms energy: -162.810503 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055914 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.042 local terms energy: -159.606862 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.249 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.680472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898770 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.000 local terms energy: -165.582449 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -572.897367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.897367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.176751 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.159 local terms energy: -149.898829 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -575.233848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393722 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.273020 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -50.951 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -519.263373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.226393 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.539 local terms energy: -130.137646 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -490.694082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.694082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698410 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -142.028 Base-Backbone interact. energy: 0.015 local terms energy: -118.052926 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -493.436254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.436254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.201369 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -129.626 Base-Backbone interact. energy: 3.059 local terms energy: -135.848329 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -607.715803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.715803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866046 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.244 local terms energy: -169.315955 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.740 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.138189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789114 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.001 local terms energy: -160.454125 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -584.594993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.548531 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.004 local terms energy: -158.801115 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036507 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.000 local terms energy: -153.814833 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.420 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: 408 Temperature: 1.100000 Total energy: -583.219422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461191 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.001 local terms energy: -154.969682 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -569.750443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273669 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.006 local terms energy: -154.741790 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -566.869514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054780 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.106 local terms energy: -152.712840 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -524.459364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.459364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812866 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -142.646 Base-Backbone interact. energy: 3.177 local terms energy: -137.480245 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -504.649460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282015 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -143.110 Base-Backbone interact. energy: 2.376 local terms energy: -138.405263 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -489.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371820 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.423 local terms energy: -131.116112 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -602.007825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.202989 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -163.780850 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.310 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.117595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213053 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.004 local terms energy: -159.811519 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -589.675010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962549 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.283 local terms energy: -150.408179 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -594.563696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916216 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -158.803238 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -587.162270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335731 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -162.821942 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -574.278983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722091 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.001 local terms energy: -154.167121 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -574.361019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679359 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.001 local terms energy: -160.099895 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.591 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -527.074317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.500006 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.818 local terms energy: -118.146264 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -517.846371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.846371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923698 (E_RNA) where: Base-Base interactions energy: -383.380 where: short stacking energy: -143.383 Base-Backbone interact. energy: 0.168 local terms energy: -137.946969 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -498.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.369824 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -134.321 Base-Backbone interact. energy: 3.548 local terms energy: -130.834310 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -37.244 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.989088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594363 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.003 local terms energy: -164.551557 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.132 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -610.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304866 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.211 local terms energy: -166.637659 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -600.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295532 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.395 local terms energy: -159.818590 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -583.734334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084715 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.116 local terms energy: -152.645635 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.193 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: 410 Temperature: 1.100000 Total energy: -588.346476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597356 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.125 local terms energy: -162.008195 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -582.362054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514291 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.011 local terms energy: -151.391293 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.970937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.970937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302943 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.053 local terms energy: -149.577898 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.412 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -530.893940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.893940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263426 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -150.689 Base-Backbone interact. energy: 2.751 local terms energy: -131.428286 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.369 (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: 410 Temperature: 1.300000 Total energy: -513.058411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.058411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822330 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -139.832 Base-Backbone interact. energy: 0.572 local terms energy: -135.437255 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.880 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -506.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510041 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -145.657 Base-Backbone interact. energy: 0.129 local terms energy: -127.607421 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -39.721 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.996586 (E_RNA) where: Base-Base interactions energy: -453.713 where: short stacking energy: -177.755 Base-Backbone interact. energy: -0.001 local terms energy: -156.301766 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.945658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.021584 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.003 local terms energy: -159.038435 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -50.630 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: 411 Temperature: 1.000000 Total energy: -590.270763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434340 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.000 local terms energy: -149.994431 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.488260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052758 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.593 local terms energy: -150.983728 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -577.396354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615963 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.003 local terms energy: -158.187212 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.964 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: 411 Temperature: 1.150000 Total energy: -576.003363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429008 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.043 local terms energy: -157.766457 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -581.339636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843078 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.001 local terms energy: -152.473508 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -522.637332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.412928 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -150.615 Base-Backbone interact. energy: 2.879 local terms energy: -133.485622 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -509.919054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.919054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052230 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -151.434 Base-Backbone interact. energy: 2.729 local terms energy: -109.804444 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -37.562 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -503.639008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.639008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084396 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.539 local terms energy: -131.549050 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -619.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.907486 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.001 local terms energy: -169.101209 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -604.727973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922722 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.241 local terms energy: -156.482426 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -598.023381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064357 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.007 local terms energy: -160.722688 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.575 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.166106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491578 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.002 local terms energy: -141.312663 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -587.393807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.393807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647188 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.002 local terms energy: -163.782570 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.189956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266129 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.239 local terms energy: -152.928825 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -573.161304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897137 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.004 local terms energy: -149.044472 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -523.945172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.945172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.102539 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -149.703 Base-Backbone interact. energy: -1.203 local terms energy: -132.148614 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -518.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.622216 (E_RNA) where: Base-Base interactions energy: -380.931 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.717 local terms energy: -138.344099 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -534.598135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.598135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078299 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -147.623 Base-Backbone interact. energy: 3.566 local terms energy: -142.761557 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.512943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.512943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.615947 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.000 local terms energy: -173.195281 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646660 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.002 local terms energy: -150.887655 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -593.158066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236608 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.285 local terms energy: -152.142906 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -590.407143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858319 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.004 local terms energy: -157.190243 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -585.566962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914624 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.238 local terms energy: -164.085326 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -569.892353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.300449 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.000 local terms energy: -144.751689 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.329934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447431 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.001 local terms energy: -152.664071 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -523.890412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.890412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628387 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -148.878 Base-Backbone interact. energy: 2.260 local terms energy: -134.131684 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -503.903667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.903667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523359 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.280 local terms energy: -125.448999 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -503.929988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.929988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.387907 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.551 local terms energy: -120.414638 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.789089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360546 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.001 local terms energy: -166.405984 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -605.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315409 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.000 local terms energy: -157.826255 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -597.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186376 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.123 local terms energy: -160.896173 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -583.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642031 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -170.568 Base-Backbone interact. energy: 0.233 local terms energy: -147.809313 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.629 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -576.938374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047406 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.014 local terms energy: -154.534015 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -571.496449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134233 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.130 local terms energy: -146.999232 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -551.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092709 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.576 local terms energy: -149.188783 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -45.333 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -534.941775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.691361 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.931 local terms energy: -139.361369 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -512.454737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383790 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.612 local terms energy: -118.052054 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -36.443 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -492.143888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.123636 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.609 local terms energy: -114.202824 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.356290 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.003 local terms energy: -171.313404 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -601.700899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273173 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -171.934662 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -594.529108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149076 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.004 local terms energy: -166.312592 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -585.304142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518041 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -163.282 Base-Backbone interact. energy: 1.377 local terms energy: -161.209281 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.451 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -572.579433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831751 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.253 local terms energy: -146.593986 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -576.177176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193007 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.043 local terms energy: -152.806008 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -579.835879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077727 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.003 local terms energy: -159.313889 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -525.964068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944933 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.923 local terms energy: -141.134936 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -501.375254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299847 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.009 local terms energy: -133.639661 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -496.025994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831476 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -140.951 Base-Backbone interact. energy: -1.388 local terms energy: -124.783264 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.349582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419874 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.002 local terms energy: -166.611995 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -610.152949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.152949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.365733 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.000 local terms energy: -172.702664 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.487 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.889727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169154 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -162.835678 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -599.790514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008373 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.005 local terms energy: -163.136809 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -584.846831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250569 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.124 local terms energy: -159.133485 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.750807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461917 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.281 local terms energy: -151.045344 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -582.631673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241679 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.000 local terms energy: -156.818939 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -519.346299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.346299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.063525 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -145.511 Base-Backbone interact. energy: 1.662 local terms energy: -137.146550 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -503.635942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.635942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607972 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.461 local terms energy: -128.939001 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -496.076821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.076821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517622 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.142 local terms energy: -129.450014 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -618.607880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.607880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.809835 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.001 local terms energy: -172.494713 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -607.316670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.659290 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.001 local terms energy: -167.645616 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -601.898652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385671 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.839 local terms energy: -162.933199 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.291704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809989 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.001 local terms energy: -162.177176 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.701437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876721 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.000 local terms energy: -150.345696 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -584.706397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226833 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.003 local terms energy: -153.172368 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -576.024974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247484 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.008 local terms energy: -154.615383 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -542.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596347 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -154.551 Base-Backbone interact. energy: 1.057 local terms energy: -135.784292 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -509.620037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995353 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -143.025 Base-Backbone interact. energy: 2.700 local terms energy: -124.026521 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -504.117768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.117768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592148 (E_RNA) where: Base-Base interactions energy: -378.025 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.153 local terms energy: -126.413752 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -39.986 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.905268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.277948 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.211 local terms energy: -167.534084 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -602.460737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624673 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.001 local terms energy: -167.464464 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -607.397756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.397756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648423 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.002 local terms energy: -161.650966 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -595.127519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460595 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.124 local terms energy: -159.222736 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305278 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.574 local terms energy: -158.204304 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -578.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856251 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.356 local terms energy: -155.504642 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.952 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -544.941427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926178 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -154.765 Base-Backbone interact. energy: 0.554 local terms energy: -143.596197 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -559.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190421 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.002 local terms energy: -140.229756 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -44.939 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -519.829829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124503 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -151.075 Base-Backbone interact. energy: 1.546 local terms energy: -128.107048 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -512.179952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.179952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.195453 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -148.222 Base-Backbone interact. energy: 2.147 local terms energy: -125.490014 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.955336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.260536 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.001 local terms energy: -167.487397 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -607.873835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.873835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078212 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.001 local terms energy: -162.721289 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.179 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -594.380115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635392 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.076 local terms energy: -157.590476 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -596.260517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635808 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.004 local terms energy: -159.067853 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -588.066146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576405 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.987917 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -578.093807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.093807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289159 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.335 local terms energy: -159.133679 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -530.072623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.072623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845029 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -151.868 Base-Backbone interact. energy: 3.151 local terms energy: -140.549908 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -567.380678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756104 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.001 local terms energy: -137.708895 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -504.302103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.302103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615301 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -144.848 Base-Backbone interact. energy: 1.727 local terms energy: -121.032773 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -513.392724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.392724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609474 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -142.418 Base-Backbone interact. energy: 0.420 local terms energy: -139.913568 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -612.414327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.414327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623244 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.000 local terms energy: -166.363468 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -605.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204750 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.008 local terms energy: -160.360427 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.875168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131907 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.179279 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -587.367987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691089 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.179 local terms energy: -154.706034 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -584.663352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892652 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.890953 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.229 (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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268863 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.002 local terms energy: -148.799299 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -51.453 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.526997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840440 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.041 local terms energy: -140.797505 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -47.390 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -532.897862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434961 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -150.194 Base-Backbone interact. energy: 3.387 local terms energy: -128.411301 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -524.221144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.686090 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -148.439 Base-Backbone interact. energy: 1.115 local terms energy: -134.324477 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -506.332226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.332226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.765811 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.873 local terms energy: -115.604573 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.809139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.809139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866899 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.001 local terms energy: -161.250183 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -596.844197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972006 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.000 local terms energy: -164.608979 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.292 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -596.557604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144686 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.279 local terms energy: -161.905592 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.723 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -583.175911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507801 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.002 local terms energy: -152.560197 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -587.450645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533465 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -168.309 Base-Backbone interact. energy: 0.279 local terms energy: -151.033168 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.083 (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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -570.720225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.987652 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.002 local terms energy: -142.073500 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -572.268589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541857 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.124 local terms energy: -154.948309 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -52.125 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: 421 Temperature: 1.250000 Total energy: -518.259039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.259039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.680942 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -140.728 Base-Backbone interact. energy: 1.643 local terms energy: -142.103355 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -528.666526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.666526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.097459 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.659 local terms energy: -134.718981 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -38.388 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -491.041513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.018042 (E_RNA) where: Base-Base interactions energy: -365.370 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.596 local terms energy: -126.052445 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -618.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.892515 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -176.017046 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -611.591371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.780518 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.041 local terms energy: -166.838028 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592894 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.126 local terms energy: -158.482050 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.539 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -600.459612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562671 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.005 local terms energy: -162.005926 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.341 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.571188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075922 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.006 local terms energy: -153.404626 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -577.301119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385442 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.001 local terms energy: -144.968136 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -577.475306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671211 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.041 local terms energy: -153.304492 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -533.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337714 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.272 local terms energy: -140.887291 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -39.395 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -512.398845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.398845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800606 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -140.104 Base-Backbone interact. energy: 1.116 local terms energy: -128.495113 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -39.180 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -507.405591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975882 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -135.408 Base-Backbone interact. energy: -2.697 local terms energy: -124.484921 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 1.570 (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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -612.340630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.340630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626606 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.003 local terms energy: -174.017222 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -607.603823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910216 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.041 local terms energy: -166.294265 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -590.091057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442509 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.671 local terms energy: -168.741221 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -581.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527899 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.044 local terms energy: -148.517060 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.097675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376755 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.007 local terms energy: -151.196289 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -579.420642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556966 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -150.602888 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.252423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514383 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.044 local terms energy: -150.080983 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.115 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -528.129213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046062 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -156.952 Base-Backbone interact. energy: 2.734 local terms energy: -127.532358 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -515.904285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.904285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.907646 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -142.100 Base-Backbone interact. energy: 0.476 local terms energy: -134.915879 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -495.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760885 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -145.729 Base-Backbone interact. energy: -1.153 local terms energy: -123.510266 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.991786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183918 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.577 local terms energy: -170.647614 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -608.876628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.876628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889083 (E_RNA) where: Base-Base interactions energy: -449.405 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.000 local terms energy: -159.483626 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.391 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: 424 Temperature: 1.000000 Total energy: -599.278161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619537 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.575 local terms energy: -161.641028 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -579.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218789 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.043 local terms energy: -146.240908 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -586.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431639 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.004 local terms energy: -152.661597 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.404773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818495 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.414 local terms energy: -140.059528 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -563.585071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108276 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.042 local terms energy: -151.613239 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -528.709622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645605 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -154.799 Base-Backbone interact. energy: -1.755 local terms energy: -130.373476 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.396 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -507.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522010 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.514 local terms energy: -133.460911 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -490.590610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.590610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583296 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.561 local terms energy: -119.701379 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 3.993 (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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -620.887913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.887913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008374 (E_RNA) where: Base-Base interactions energy: -455.429 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.001 local terms energy: -165.578570 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -52.969 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.892473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145772 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.001 local terms energy: -164.598046 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -595.148377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443577 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.004 local terms energy: -153.044767 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.114 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -594.552520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920682 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.000 local terms energy: -162.025046 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.370 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -573.560354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591012 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.171 local terms energy: -148.732834 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.489 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -588.481946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648623 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.004 local terms energy: -156.292658 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -565.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063261 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.071 local terms energy: -151.927389 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.037 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -521.790046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.790046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507264 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -142.925 Base-Backbone interact. energy: 2.424 local terms energy: -128.464072 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -514.173425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.060540 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -144.988 Base-Backbone interact. energy: 5.181 local terms energy: -132.402490 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -39.165 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -495.413203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549586 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -143.152 Base-Backbone interact. energy: 11.154 local terms energy: -132.446390 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.077 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.670931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.670931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.006409 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.231553 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727234 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.334 local terms energy: -161.107933 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -596.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224061 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.003 local terms energy: -160.019809 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.046885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135051 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.345029 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.530 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -586.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833445 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.450982 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -570.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678165 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.010 local terms energy: -152.519551 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -576.026710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313156 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.002 local terms energy: -146.981824 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -515.482644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.482644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575384 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -150.193 Base-Backbone interact. energy: 0.359 local terms energy: -129.118194 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -490.789841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.464581 (E_RNA) where: Base-Base interactions energy: -370.454 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.064 local terms energy: -121.074913 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -504.607376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.607376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.414096 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -149.369 Base-Backbone interact. energy: 2.471 local terms energy: -118.102476 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.496851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898284 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.003 local terms energy: -172.929006 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.653 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -602.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097881 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.468 local terms energy: -159.480185 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.079172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192547 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.003 local terms energy: -161.980727 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.116550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145909 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.000 local terms energy: -154.093865 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -588.576029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138278 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.250 local terms energy: -157.935633 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -51.733 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.050063 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.020 local terms energy: -160.543642 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -574.332851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609449 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.001 local terms energy: -149.728896 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -505.983038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565198 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.132 local terms energy: -126.247993 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -512.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551183 (E_RNA) where: Base-Base interactions energy: -387.614 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.206 local terms energy: -124.731643 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -504.813872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254870 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -140.627 Base-Backbone interact. energy: 0.359 local terms energy: -119.842994 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.599751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.689973 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -171.223884 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.075920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329019 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.023 local terms energy: -161.310310 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -48.584 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -594.302279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711391 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.002 local terms energy: -153.432757 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -47.966 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: 428 Temperature: 1.050000 Total energy: -595.346963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713932 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -158.657000 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -596.539839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612835 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.002 local terms energy: -158.914105 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.020 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.909314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128973 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -165.434 Base-Backbone interact. energy: 0.419 local terms energy: -151.039149 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.736496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165584 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.003 local terms energy: -149.136737 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.996 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -524.605355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.024916 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -150.914 Base-Backbone interact. energy: 2.196 local terms energy: -141.508755 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -518.308641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.308641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.869752 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -148.783 Base-Backbone interact. energy: 0.862 local terms energy: -129.251824 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -510.375592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068470 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -141.700 Base-Backbone interact. energy: 0.739 local terms energy: -135.450869 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.843855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.249007 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.002 local terms energy: -164.581149 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.889 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: 429 Temperature: 0.950000 Total energy: -609.065387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.256886 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.041 local terms energy: -167.141896 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -582.931905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299788 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.789 local terms energy: -158.748685 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.067 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561136 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.018 local terms energy: -155.039062 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.341 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -577.905652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007561 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.602894 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -573.415428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.738295 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -165.828 Base-Backbone interact. energy: 0.150 local terms energy: -158.139073 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -579.004248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440174 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.123 local terms energy: -159.325515 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.822 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -527.751537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.428590 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.575 local terms energy: -129.300817 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -39.830 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -509.043806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.043806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.028534 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -136.296 Base-Backbone interact. energy: -1.106 local terms energy: -136.122087 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -506.750325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239741 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.544 local terms energy: -121.816422 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -613.056241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.056241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157369 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.767014 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.692874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.976220 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.041 local terms energy: -153.933313 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.909 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.028258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262309 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.039 local terms energy: -154.506016 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.448 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -583.517592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715658 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.240 local terms energy: -146.833757 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -580.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667355 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.005 local terms energy: -160.349252 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -572.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368471 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.010 local terms energy: -154.695595 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.705 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -542.175113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872368 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.514 local terms energy: -129.394103 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -41.378 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -558.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017606 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.005 local terms energy: -154.253778 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -505.145486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.145486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732482 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.452 local terms energy: -123.722003 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -498.126188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743434 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -140.160 Base-Backbone interact. energy: -1.092 local terms energy: -128.951510 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -614.454962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.454962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553473 (E_RNA) where: Base-Base interactions energy: -444.558 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.002 local terms energy: -169.993195 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.524 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: 431 Temperature: 0.950000 Total energy: -594.583218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784155 (E_RNA) where: Base-Base interactions energy: -443.067 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.001 local terms energy: -151.716801 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -594.220157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.220157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488664 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.004 local terms energy: -163.823756 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -47.295 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: 431 Temperature: 1.050000 Total energy: -581.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414612 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.004 local terms energy: -152.303441 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.405 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -579.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111472 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.002 local terms energy: -152.048136 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.883 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: 431 Temperature: 1.150000 Total energy: -570.593129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969839 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.001 local terms energy: -144.458560 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.757 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -534.940825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.940825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.764910 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -148.823 Base-Backbone interact. energy: 0.714 local terms energy: -146.206645 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -551.475330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810841 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.010 local terms energy: -136.740288 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -511.700417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.700417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182377 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.321 local terms energy: -128.232147 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -485.348093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140190 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.050 local terms energy: -116.061209 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.996328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152572 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.041 local terms energy: -160.217168 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -602.691410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.691410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854274 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.003 local terms energy: -163.957371 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.768 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.960144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106993 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -158.131970 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -50.946 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.454957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807346 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.281 local terms energy: -159.024518 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -568.870334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308244 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.055 local terms energy: -146.284038 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.267 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -571.362527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834662 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.638 local terms energy: -144.068473 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -562.487389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842841 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.003 local terms energy: -140.393929 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -512.955118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269418 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -141.364 Base-Backbone interact. energy: 1.526 local terms energy: -141.720441 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -514.173678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813931 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -148.668 Base-Backbone interact. energy: 1.091 local terms energy: -124.887318 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -481.030410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548201 (E_RNA) where: Base-Base interactions energy: -353.920 where: short stacking energy: -138.296 Base-Backbone interact. energy: 0.322 local terms energy: -130.950074 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.054422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.054422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270037 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.019 local terms energy: -161.971049 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.791118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237026 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.002 local terms energy: -160.962389 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -595.057328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425051 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -171.079 Base-Backbone interact. energy: 0.182 local terms energy: -157.776877 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.820 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -590.365249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622008 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.019 local terms energy: -155.445064 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -48.850 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -578.789972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001461 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.003 local terms energy: -153.622969 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -584.376685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490837 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.001 local terms energy: -151.508277 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -565.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194969 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.001 local terms energy: -144.615342 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.362 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -506.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.386639 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.114 local terms energy: -123.034174 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -523.264418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.626402 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.902 local terms energy: -122.837489 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -483.573119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.573119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.350134 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.088 local terms energy: -131.059625 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -609.893299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317634 (E_RNA) where: Base-Base interactions energy: -445.386 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.001 local terms energy: -164.930683 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.883 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -596.750645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059084 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.005 local terms energy: -161.508291 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -603.145783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380740 (E_RNA) where: Base-Base interactions energy: -446.339 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.040771 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.109 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -589.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146115 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.002 local terms energy: -160.941149 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -590.240282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508749 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.854 local terms energy: -156.575336 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.268 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: 434 Temperature: 1.150000 Total energy: -571.803193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974328 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.043 local terms energy: -148.461425 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -49.118 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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -566.297377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635729 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.001 local terms energy: -138.591137 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -509.028304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.978680 (E_RNA) where: Base-Base interactions energy: -381.338 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.853 local terms energy: -134.231437 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -522.303457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.303457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557648 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -143.277 Base-Backbone interact. energy: 4.253 local terms energy: -134.012142 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -489.369541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424948 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -134.882 Base-Backbone interact. energy: 0.662 local terms energy: -121.911965 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -613.149456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.149456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.359217 (E_RNA) where: Base-Base interactions energy: -449.772 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.001 local terms energy: -163.585569 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.854073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968925 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -168.466 Base-Backbone interact. energy: 0.874 local terms energy: -157.766189 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.431389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863041 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.000 local terms energy: -156.592621 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.909 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -586.459576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666595 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.000 local terms energy: -153.731433 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.006 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.890983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215583 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.043 local terms energy: -155.480009 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -569.792725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085651 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.005 local terms energy: -144.796093 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.530 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: 435 Temperature: 1.200000 Total energy: -566.025284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130251 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.001 local terms energy: -135.951770 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.105 (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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -530.563553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.563553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776986 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.361 local terms energy: -134.083469 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -507.922104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046212 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -145.696 Base-Backbone interact. energy: 2.973 local terms energy: -129.197759 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -36.479 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: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -479.430792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.439542 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.337 local terms energy: -126.085828 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 4.009 (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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.797210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.797210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500870 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.046 local terms energy: -165.278400 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -600.128469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242326 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -162.218770 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.325 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -598.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398576 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.753540 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.448 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -596.205546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.540032 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.003 local terms energy: -170.167916 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.181990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555864 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.631 local terms energy: -154.619381 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.636 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -581.539455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844792 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.240 local terms energy: -157.708646 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -530.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.853044 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.418 local terms energy: -144.339732 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -564.499165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670663 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.436 local terms energy: -147.932274 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -45.687 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -490.424043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687246 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -133.081 Base-Backbone interact. energy: 0.925 local terms energy: -126.525937 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -500.951828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.933949 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -139.252 Base-Backbone interact. energy: 2.407 local terms energy: -138.638829 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.463995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547812 (E_RNA) where: Base-Base interactions energy: -449.886 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.001 local terms energy: -164.660306 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -50.551 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.294106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033463 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.002 local terms energy: -156.040316 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -51.525 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.769553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022449 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.124 local terms energy: -163.193215 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -600.815674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.145356 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.001 local terms energy: -162.565000 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.943 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -578.035849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257581 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.003 local terms energy: -151.441110 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.334 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -572.941422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533162 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.013 local terms energy: -158.791037 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.575 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -536.337488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.337488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.429107 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.971 local terms energy: -142.649775 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -564.105144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708393 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.010 local terms energy: -146.267009 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -494.889986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.889986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.253752 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -135.514 Base-Backbone interact. energy: 0.100 local terms energy: -126.446182 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -504.004729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.465860 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -140.008 Base-Backbone interact. energy: 3.130 local terms energy: -131.622424 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -601.753162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934798 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.002 local terms energy: -165.103147 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.835 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.170163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.170163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408904 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.000 local terms energy: -164.860438 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -596.755980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285280 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.042 local terms energy: -167.411694 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -594.106664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263955 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.290 local terms energy: -157.780053 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.743088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.503789 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.005 local terms energy: -161.787718 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -574.769740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041760 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.052572 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -567.244672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539707 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.002 local terms energy: -151.590229 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -513.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758857 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -144.809 Base-Backbone interact. energy: 3.260 local terms energy: -136.222817 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -508.278603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078248 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -145.930 Base-Backbone interact. energy: 2.503 local terms energy: -123.629538 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.991 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: 438 Temperature: 1.350000 Total energy: -483.061290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.233259 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.863 local terms energy: -133.930405 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -611.940733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030240 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.001 local terms energy: -169.117371 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -605.230304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.230304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417211 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.412 local terms energy: -167.464120 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.462 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: 439 Temperature: 1.000000 Total energy: -606.290778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.290778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387626 (E_RNA) where: Base-Base interactions energy: -448.037 where: short stacking energy: -173.138 Base-Backbone interact. energy: 0.662 local terms energy: -159.012279 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -602.082492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.411042 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.005 local terms energy: -161.187197 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -587.948168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531319 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.690 local terms energy: -161.888223 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -47.811 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -577.927954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505299 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.004 local terms energy: -153.571228 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -569.698435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051924 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -168.234 Base-Backbone interact. energy: -1.075 local terms energy: -153.779117 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.258 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -524.097964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.097964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432754 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.373 local terms energy: -135.499435 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -40.311 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -516.831516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.831516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.800744 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -148.493 Base-Backbone interact. energy: 1.811 local terms energy: -128.222860 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -494.143264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078939 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -137.655 Base-Backbone interact. energy: 1.069 local terms energy: -136.820404 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.879155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.879155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187782 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.042 local terms energy: -168.634671 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -612.419046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.419046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.786493 (E_RNA) where: Base-Base interactions energy: -444.710 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.000 local terms energy: -168.218066 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.274911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.274911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529996 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -170.417 Base-Backbone interact. energy: 0.678 local terms energy: -165.066031 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -51.488 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: 440 Temperature: 1.050000 Total energy: -596.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546747 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.957101 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -591.515656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807409 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.001 local terms energy: -153.895816 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -591.705252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024786 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -163.244762 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.292 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -565.642201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.642201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022792 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.047 local terms energy: -144.612111 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -515.158612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682939 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -146.078 Base-Backbone interact. energy: 3.122 local terms energy: -129.198640 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -41.571 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -512.404268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.404268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181888 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -146.885 Base-Backbone interact. energy: 0.314 local terms energy: -122.119923 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -501.229716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.229716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115254 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -144.660 Base-Backbone interact. energy: 2.322 local terms energy: -131.103177 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -610.432683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.432683 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.000 local terms energy: -171.634725 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -605.109410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.595899 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.003 local terms energy: -162.947399 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.197 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.058907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355851 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.412 local terms energy: -154.948800 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -593.205922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615302 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.411 local terms energy: -160.444672 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.164 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.674459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883533 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -153.255188 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -576.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289516 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.538582 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -568.550600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004926 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.007 local terms energy: -148.986077 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -539.519327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953681 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -141.837 Base-Backbone interact. energy: 1.350 local terms energy: -145.068984 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -41.849 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -508.436460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.596193 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -136.865 Base-Backbone interact. energy: 0.487 local terms energy: -134.294886 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -489.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.508310 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.204 local terms energy: -135.739384 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.947821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.947821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193321 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.122 local terms energy: -168.405403 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -601.433420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664077 (E_RNA) where: Base-Base interactions energy: -447.430 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.000 local terms energy: -154.233683 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.858 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -605.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793838 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.042 local terms energy: -160.337510 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -591.180612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392686 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.227 local terms energy: -164.858029 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -599.853337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202993 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.239 local terms energy: -166.659877 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.807 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -578.220169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662471 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.003 local terms energy: -149.324243 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -50.484 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -536.481384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197497 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -154.858 Base-Backbone interact. energy: 2.918 local terms energy: -123.592992 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -562.403823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.588114 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.576 local terms energy: -143.502614 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.366 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -511.198217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941870 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -149.758 Base-Backbone interact. energy: 3.193 local terms energy: -124.649242 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -503.070034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.572179 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -136.114 Base-Backbone interact. energy: 0.101 local terms energy: -139.764303 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.749585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930506 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.055 local terms energy: -165.596491 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -613.705788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.705788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.099975 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.001 local terms energy: -168.233436 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -593.008778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.008778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246447 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.001 local terms energy: -163.526119 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -597.208659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419844 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.007 local terms energy: -164.958555 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -589.785878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.977508 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -161.971317 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.860 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -566.246114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.603061 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.002 local terms energy: -143.918145 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -524.822464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165172 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.042 local terms energy: -132.845492 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -38.857 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -524.163474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.163474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.937351 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -150.090 Base-Backbone interact. energy: 0.191 local terms energy: -123.894531 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -556.141845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560115 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.001 local terms energy: -139.637956 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.480 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -497.613089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.613089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785488 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -146.795 Base-Backbone interact. energy: 1.451 local terms energy: -119.008261 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -612.836142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.836142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.151690 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.001 local terms energy: -168.214155 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.302 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -603.886918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002648 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.004 local terms energy: -165.963053 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -597.883484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342468 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.004 local terms energy: -166.166327 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -590.067511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590739 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.254 local terms energy: -152.251126 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.825990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224405 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.242 local terms energy: -157.935091 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -582.400335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.400335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605486 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.127 local terms energy: -158.405265 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.648 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -548.605174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823106 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.132 local terms energy: -139.547143 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -512.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972977 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -145.413 Base-Backbone interact. energy: 1.060 local terms energy: -141.085067 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 3.876 (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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -489.875744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654145 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.136 local terms energy: -123.876304 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.664 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -533.604760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.227939 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.024 local terms energy: -134.828420 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.455174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.663348 (E_RNA) where: Base-Base interactions energy: -445.786 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.876015 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.770 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.571418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682007 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.157 local terms energy: -171.300982 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.069 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -596.901417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270917 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.575 local terms energy: -158.664168 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -587.346579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458095 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.011 local terms energy: -156.742587 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -571.776171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117795 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.053 local terms energy: -143.186510 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -49.575 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -574.296009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473300 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.281 local terms energy: -151.124037 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -537.724350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.724350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089351 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -147.886 Base-Backbone interact. energy: -1.465 local terms energy: -135.660398 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.843 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -509.759937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.963861 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -142.169 Base-Backbone interact. energy: -1.216 local terms energy: -125.389855 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -489.418859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.418859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.292989 (E_RNA) where: Base-Base interactions energy: -363.868 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.066 local terms energy: -127.358611 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -524.024147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580828 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.003 local terms energy: -125.809226 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.917 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.674975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896669 (E_RNA) where: Base-Base interactions energy: -445.681 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.001 local terms energy: -161.215236 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.641582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824736 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -175.574 Base-Backbone interact. energy: -0.123 local terms energy: -153.365416 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.704 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: 446 Temperature: 1.000000 Total energy: -590.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951407 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.006 local terms energy: -153.969651 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -591.350085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398098 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -153.053580 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -586.072058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387756 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -154.196962 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -578.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003906 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.003 local terms energy: -159.961401 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -526.314026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759754 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.459 local terms energy: -135.776976 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -500.427073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.427073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.724215 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.184 local terms energy: -131.978890 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -562.623946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418771 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.012 local terms energy: -150.434880 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -481.424270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.424270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.600277 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -133.776 Base-Backbone interact. energy: 0.880 local terms energy: -119.165590 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -605.914967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245318 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.004 local terms energy: -161.800241 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -593.469413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869708 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.070521 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.230 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -601.095152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618823 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.001 local terms energy: -163.912284 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -591.646025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953882 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.016 local terms energy: -165.676775 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.722 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -580.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985181 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.347280 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -572.204071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104623 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.011 local terms energy: -153.416241 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -541.318905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.022839 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -151.192 Base-Backbone interact. energy: 4.101 local terms energy: -145.810409 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -561.049581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517213 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -157.315 Base-Backbone interact. energy: 1.829 local terms energy: -144.007147 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.171 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -497.615907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.508730 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -140.956 Base-Backbone interact. energy: 1.803 local terms energy: -132.209171 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -484.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.165550 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.202 local terms energy: -118.221704 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -615.322726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.322726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.544534 (E_RNA) where: Base-Base interactions energy: -451.493 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.000 local terms energy: -164.051393 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -596.452108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522617 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.002 local terms energy: -158.591319 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -589.473270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840123 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.001 local terms energy: -158.959113 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -594.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846597 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.004 local terms energy: -165.494723 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -588.027425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578765 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.852 local terms energy: -164.518558 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.595 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -571.557322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187362 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.042 local terms energy: -149.530199 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -568.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952473 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.003 local terms energy: -143.373247 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -517.863626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483722 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -138.801 Base-Backbone interact. energy: 0.911 local terms energy: -131.273863 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -491.470790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.470790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759912 (E_RNA) where: Base-Base interactions energy: -369.492 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.117 local terms energy: -123.150217 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -491.642440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.642440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.176525 (E_RNA) where: Base-Base interactions energy: -357.007 where: short stacking energy: -141.265 Base-Backbone interact. energy: 0.515 local terms energy: -138.519267 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -615.573274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.573274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.755503 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.001 local terms energy: -172.532123 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.389 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: 449 Temperature: 0.950000 Total energy: -611.200147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457850 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.007 local terms energy: -167.675656 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -597.277788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678409 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.283 local terms energy: -166.064566 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -593.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923336 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.043 local terms energy: -156.945213 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -51.838 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: 449 Temperature: 1.100000 Total energy: -587.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039217 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.575 local terms energy: -158.994749 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.639 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -578.481357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219678 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.262869 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.072743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052999 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -145.520531 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -509.207585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739377 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -147.484 Base-Backbone interact. energy: 1.188 local terms energy: -127.234652 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -507.663265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.663265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.292591 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.347 local terms energy: -121.373386 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.172 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -491.235717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539454 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.128 local terms energy: -122.971589 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.995980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168495 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.807735 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -52.135 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: 450 Temperature: 0.950000 Total energy: -608.532119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754871 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.003 local terms energy: -164.077776 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.223 (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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -601.996792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469897 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.001 local terms energy: -163.068560 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.161 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: 450 Temperature: 1.050000 Total energy: -583.186707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379245 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.000 local terms energy: -159.150139 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.746 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: 450 Temperature: 1.100000 Total energy: -590.058628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399965 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.344 local terms energy: -165.611400 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -578.066274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272137 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.004 local terms energy: -144.763103 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -575.816903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058545 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -147.293219 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -506.310678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730971 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.298 local terms energy: -133.337140 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -498.989708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.067769 (E_RNA) where: Base-Base interactions energy: -377.215 where: short stacking energy: -145.332 Base-Backbone interact. energy: 2.287 local terms energy: -125.140139 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -481.740135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.740135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195243 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -136.584 Base-Backbone interact. energy: 0.486 local terms energy: -120.888458 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -38.447 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.786747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.063025 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.284 local terms energy: -168.284289 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.550 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -607.262815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369056 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.001 local terms energy: -162.399916 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -597.957319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.957319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123867 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.002 local terms energy: -163.283169 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -593.863450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916226 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.009 local terms energy: -157.099664 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -50.564 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -583.426882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707755 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.063 local terms energy: -157.650988 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -50.480 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: 451 Temperature: 1.150000 Total energy: -579.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.231573 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.010 local terms energy: -154.944871 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -575.585643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170121 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.006 local terms energy: -149.015850 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -527.927714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.927714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767308 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -149.118 Base-Backbone interact. energy: 1.116 local terms energy: -130.637257 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -483.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.692750 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.220 local terms energy: -133.708229 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -496.535739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.535739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.813839 (E_RNA) where: Base-Base interactions energy: -379.910 where: short stacking energy: -145.593 Base-Backbone interact. energy: 0.891 local terms energy: -118.795184 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -603.837904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.837904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160413 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.280 local terms energy: -166.124424 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.882 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -594.848310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862285 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.001 local terms energy: -153.305174 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -600.548919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792859 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.321 local terms energy: -163.811971 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -581.534705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.705476 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.041 local terms energy: -146.260415 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -579.099840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319344 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.004 local terms energy: -153.328087 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.713 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -564.044742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.185396 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -161.621 Base-Backbone interact. energy: 0.533 local terms energy: -145.014856 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.468 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -567.624634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.235271 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.280 local terms energy: -148.692570 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -529.255501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.255501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608688 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.565 local terms energy: -129.174476 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -39.382 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -503.427246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.790074 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.009 local terms energy: -123.310817 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -488.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.774253 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.088 local terms energy: -122.200454 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -611.548998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724643 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.574 local terms energy: -165.279099 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -605.100500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177796 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.001 local terms energy: -161.815604 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -587.986914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374390 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.579 local terms energy: -159.516259 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.320172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832301 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.002 local terms energy: -160.764998 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -574.544560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.966775 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.008 local terms energy: -160.664294 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.869380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232485 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.004 local terms energy: -151.239116 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.110148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727673 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.036 local terms energy: -143.998549 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -516.789305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594049 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.328 local terms energy: -133.752344 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -508.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819157 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.168 local terms energy: -132.708085 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -477.866591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.866591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.573798 (E_RNA) where: Base-Base interactions energy: -353.604 where: short stacking energy: -127.766 Base-Backbone interact. energy: 2.475 local terms energy: -127.443925 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -34.234 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.455374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528147 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.041 local terms energy: -171.499657 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -51.353 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -602.993090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.993090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367662 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.156 local terms energy: -157.638836 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -589.990588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362174 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.001 local terms energy: -160.234553 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -585.456548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924883 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.002 local terms energy: -155.182085 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -582.484417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726902 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.022 local terms energy: -154.132837 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.284 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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -575.489803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673410 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.003 local terms energy: -157.268415 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -51.211 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: 454 Temperature: 1.200000 Total energy: -571.841433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.428154 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.002 local terms energy: -166.769117 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -527.548881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.548881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657927 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.185 local terms energy: -143.064519 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -500.982590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852437 (E_RNA) where: Base-Base interactions energy: -373.355 where: short stacking energy: -141.224 Base-Backbone interact. energy: 1.322 local terms energy: -129.820071 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -504.304620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.304620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.128562 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.837 local terms energy: -132.119119 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.080955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.080955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211115 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.000 local terms energy: -166.012680 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -593.219221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483625 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.003 local terms energy: -162.719344 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.142615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471017 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.001 local terms energy: -157.638081 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.196 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: 455 Temperature: 1.050000 Total energy: -582.617709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819105 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.000 local terms energy: -152.520456 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.018 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: 455 Temperature: 1.100000 Total energy: -574.264074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564637 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.000 local terms energy: -148.181374 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -572.565014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876199 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.000 local terms energy: -150.655436 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -570.204226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402783 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.005 local terms energy: -150.332699 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -518.857127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.857127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.370773 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -146.384 Base-Backbone interact. energy: 2.607 local terms energy: -133.122038 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -527.520250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315232 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.188 local terms energy: -130.165259 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -522.727071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099190 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -155.813 Base-Backbone interact. energy: -1.058 local terms energy: -128.344280 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -600.555857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.349903 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.041 local terms energy: -170.569333 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -596.987589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084008 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.000 local terms energy: -161.135665 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.511653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912263 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.002 local terms energy: -157.329250 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -582.158144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554888 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.414 local terms energy: -149.219062 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -49.039 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -579.182677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318732 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -152.665918 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -571.964338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302760 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.002 local terms energy: -158.978744 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.457 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -570.327721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588362 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.045 local terms energy: -157.926261 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.976 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -523.394783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127996 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.203 local terms energy: -150.269038 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -517.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354235 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -142.299 Base-Backbone interact. energy: -1.238 local terms energy: -132.156360 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -511.692450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.692450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196014 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -150.237 Base-Backbone interact. energy: 2.645 local terms energy: -118.495050 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.535736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.535736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662324 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.000 local terms energy: -168.730420 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.957043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498385 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -167.546128 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -605.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673798 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.042 local terms energy: -170.938216 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -52.033 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: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -587.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805593 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.000 local terms energy: -152.245656 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.906 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -589.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291442 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.041 local terms energy: -152.436805 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.141 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: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -569.848539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.848539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092915 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.160 local terms energy: -151.937966 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.239 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -564.642770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022778 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.874 local terms energy: -152.450046 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -533.395624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206698 (E_RNA) where: Base-Base interactions energy: -391.044 where: short stacking energy: -143.690 Base-Backbone interact. energy: 3.285 local terms energy: -146.759617 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -502.138789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423756 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -133.849 Base-Backbone interact. energy: 2.448 local terms energy: -145.413321 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 4.285 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -509.270818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.270818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342633 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.490 local terms energy: -125.405290 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -601.500076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679508 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.002 local terms energy: -162.839325 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.767 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.168690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483807 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.157 local terms energy: -155.696076 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.069 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -583.723473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926456 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.006 local terms energy: -149.607264 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -50.118 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: 458 Temperature: 1.050000 Total energy: -596.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539572 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.156 local terms energy: -164.536384 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -588.087501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234986 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.001 local terms energy: -155.945727 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.961 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -581.266434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397989 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.002 local terms energy: -151.389434 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.160 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -537.350742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812446 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.809 local terms energy: -134.467106 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -41.970 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: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -564.010446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183122 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.002 local terms energy: -148.317757 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -515.306598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312515 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -151.038 Base-Backbone interact. energy: 0.067 local terms energy: -116.953642 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -489.386600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.386600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.247811 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.666 local terms energy: -125.207213 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -37.800 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: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -602.246049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814823 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.281 local terms energy: -154.644822 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -601.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198359 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.000 local terms energy: -163.448995 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.407 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: 459 Temperature: 1.000000 Total energy: -593.111105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917077 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.213 local terms energy: -165.287191 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.481288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772905 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.127 local terms energy: -167.596476 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -48.825 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -586.231375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498623 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.167 local terms energy: -156.441800 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.992 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -571.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933640 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.001 local terms energy: -148.889948 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -529.047218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974224 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -149.808 Base-Backbone interact. energy: 0.285 local terms energy: -133.687652 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -553.417694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780982 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.002 local terms energy: -151.805588 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -511.214603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270572 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.749 local terms energy: -134.257765 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -500.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839821 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.071 local terms energy: -126.608753 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.190976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382412 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.003 local terms energy: -162.643788 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.866 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: 460 Temperature: 0.950000 Total energy: -599.228643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397138 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.002 local terms energy: -164.155114 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -606.040215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.040215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461843 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.122 local terms energy: -163.403224 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.565708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917743 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.002 local terms energy: -149.178035 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -592.242298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400472 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.575 local terms energy: -157.857951 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -52.892 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -582.622099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003966 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -165.050 Base-Backbone interact. energy: 0.148 local terms energy: -157.432451 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -572.181481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584943 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.705 local terms energy: -150.107289 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -526.858980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661998 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.546 local terms energy: -127.612659 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -519.457899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.457899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861200 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -144.151 Base-Backbone interact. energy: 0.335 local terms energy: -138.364204 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -493.754554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910842 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -143.130 Base-Backbone interact. energy: 1.414 local terms energy: -127.385106 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -610.217668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.217668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.272309 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.322729 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -48.898 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -594.226423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470822 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.292341 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.976 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.683985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020087 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.000 local terms energy: -159.242604 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.033 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.434249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681129 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -150.562524 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.211 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: 461 Temperature: 1.100000 Total energy: -589.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586471 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.000 local terms energy: -154.690668 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -583.982429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.982429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543217 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.156 local terms energy: -153.617746 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.526 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.085818 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.123 local terms energy: -144.121917 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.338 (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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -530.772552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.837456 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.872 local terms energy: -131.684594 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -521.860774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.965589 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -138.419 Base-Backbone interact. energy: 0.541 local terms energy: -133.066059 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -498.316076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.316076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.098969 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -140.867 Base-Backbone interact. energy: 0.292 local terms energy: -130.650856 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -617.514803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.514803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.773293 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.239 local terms energy: -172.768956 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -612.920549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085211 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.046 local terms energy: -172.545057 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.402 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.271735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349440 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.086 local terms energy: -151.864321 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.629 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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -598.314261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533801 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.354747 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.828 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -582.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606027 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.003 local terms energy: -155.455954 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -576.615055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171970 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.000 local terms energy: -152.400395 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.535 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: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -532.375242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383361 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -151.203 Base-Backbone interact. energy: -1.118 local terms energy: -140.368552 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -549.924671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323064 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.015 local terms energy: -146.997473 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -529.619117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139855 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -149.960 Base-Backbone interact. energy: 1.108 local terms energy: -131.491203 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -492.099935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.099935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.374105 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.325 local terms energy: -120.888094 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -616.718613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.718613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.860192 (E_RNA) where: Base-Base interactions energy: -455.584 where: short stacking energy: -178.060 Base-Backbone interact. energy: -0.001 local terms energy: -161.274942 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.256 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.005593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.168296 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.000 local terms energy: -161.904150 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.958485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042914 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -165.449536 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -587.718035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943357 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.003 local terms energy: -158.721918 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -586.198394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545848 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.000 local terms energy: -161.275746 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.825 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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -580.243043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.385776 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.007 local terms energy: -152.540032 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.737 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -536.464412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785920 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -147.420 Base-Backbone interact. energy: 0.775 local terms energy: -133.746707 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -552.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358232 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.001 local terms energy: -140.062531 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -511.773168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.773168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577821 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.536 local terms energy: -122.258174 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -483.553848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.807002 (E_RNA) where: Base-Base interactions energy: -362.075 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.678 local terms energy: -123.658490 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 2.253 (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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.725542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.036660 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.002 local terms energy: -162.952138 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.206 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -606.499074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.530564 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.363 local terms energy: -162.109592 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -593.046464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.200307 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.444 local terms energy: -158.784072 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.907853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191790 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.003 local terms energy: -160.782902 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.622556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798852 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.005 local terms energy: -151.706124 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.965 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: 464 Temperature: 1.150000 Total energy: -575.329951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609790 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.002 local terms energy: -154.555041 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.295 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -559.997246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.997246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476284 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -143.122195 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -529.329900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367958 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.827 local terms energy: -143.672301 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -521.573549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077477 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -145.031 Base-Backbone interact. energy: 1.006 local terms energy: -131.788211 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -497.852101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.317498 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -136.777 Base-Backbone interact. energy: 0.693 local terms energy: -119.439864 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -603.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405608 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.734509 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.559 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -604.968636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029826 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.008 local terms energy: -160.300339 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.377 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: 465 Temperature: 1.000000 Total energy: -600.807822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888908 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.281 local terms energy: -163.709938 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -591.745362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207797 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.038 local terms energy: -167.758042 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -52.296 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -578.539039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825510 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.003 local terms energy: -149.365169 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.088 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: 465 Temperature: 1.150000 Total energy: -572.245318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482460 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.559330 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -561.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210039 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -141.381429 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -524.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055785 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.117 local terms energy: -132.400599 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -524.399731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730427 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -137.480 Base-Backbone interact. energy: -1.213 local terms energy: -145.245809 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -486.476128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.476128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314828 (E_RNA) where: Base-Base interactions energy: -361.127 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.315 local terms energy: -125.872999 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -35.631 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -617.094825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.094825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.291538 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -177.554 Base-Backbone interact. energy: -0.006 local terms energy: -165.258894 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -599.742716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871498 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.042 local terms energy: -156.992542 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.202 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -599.769301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906883 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -154.650813 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -590.200682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464570 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.001 local terms energy: -159.694095 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -583.348895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836790 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.280 local terms energy: -154.595654 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -584.646094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025715 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.003 local terms energy: -145.085111 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -536.806582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274928 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -156.871 Base-Backbone interact. energy: 0.619 local terms energy: -127.203977 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -553.532605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077661 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -132.185859 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -524.344221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.864258 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -147.355 Base-Backbone interact. energy: 1.173 local terms energy: -135.196213 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -493.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004580 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -137.296 Base-Backbone interact. energy: 5.311 local terms energy: -129.226247 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -612.325567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.325567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448116 (E_RNA) where: Base-Base interactions energy: -448.931 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.000 local terms energy: -163.516561 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.085 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -599.337429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684928 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.002 local terms energy: -162.414633 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -595.457000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891365 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.000 local terms energy: -166.456987 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.837 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -590.078244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508342 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.003 local terms energy: -156.588720 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.159 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -589.859017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505152 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.004 local terms energy: -152.804595 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -566.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309239 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.002 local terms energy: -152.591862 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -536.492103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539198 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.560 local terms energy: -149.183238 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -566.764381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147194 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.002 local terms energy: -142.716813 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -515.319899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.319899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.940078 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.771 local terms energy: -126.726962 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -493.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414862 (E_RNA) where: Base-Base interactions energy: -371.613 where: short stacking energy: -136.389 Base-Backbone interact. energy: 0.699 local terms energy: -123.500519 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.675216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877096 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.000 local terms energy: -160.286559 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992560 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -171.744 Base-Backbone interact. energy: 1.719 local terms energy: -169.388758 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -52.973 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -594.913877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916245 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.000 local terms energy: -157.982449 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -604.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.044729 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.578 local terms energy: -168.820304 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.961 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: 468 Temperature: 1.100000 Total energy: -573.973168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072930 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.005 local terms energy: -160.374729 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.100 (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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -579.222975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505350 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.012 local terms energy: -150.273599 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -585.307994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443044 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.001 local terms energy: -154.006750 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.454 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -522.029653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.029653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.689014 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -145.994 Base-Backbone interact. energy: -1.651 local terms energy: -135.513565 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -514.822213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.822213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971609 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -146.581 Base-Backbone interact. energy: 0.287 local terms energy: -140.560778 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -479.007098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.474032 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.997 local terms energy: -120.023880 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -606.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664130 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.001 local terms energy: -166.596171 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -51.504 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.402719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473112 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.003 local terms energy: -162.490597 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -595.191434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226228 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.123 local terms energy: -163.817722 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -597.370419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401738 (E_RNA) where: Base-Base interactions energy: -446.892 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.002 local terms energy: -150.508299 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -48.679 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -595.238984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532568 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.197 local terms energy: -161.736869 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -582.177452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329586 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.002 local terms energy: -152.061324 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -574.015648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569966 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -152.005186 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -524.560945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.560945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157577 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -141.234 Base-Backbone interact. energy: 3.896 local terms energy: -139.484201 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -524.207138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.207138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.160174 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.817 local terms energy: -133.333643 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -524.560650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.560650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117129 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -144.859 Base-Backbone interact. energy: 0.551 local terms energy: -137.191645 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.786295 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -170.999 Base-Backbone interact. energy: 0.048 local terms energy: -168.577169 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -50.629 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -602.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023241 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.000 local terms energy: -160.270507 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.803639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990274 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.014 local terms energy: -158.467734 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.063026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249801 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.570997 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.050 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -582.692749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872926 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.592 local terms energy: -157.845784 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -584.533654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787691 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.578 local terms energy: -150.233831 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.450 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -574.806426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349830 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.123 local terms energy: -150.395987 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -515.860789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077322 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.862 local terms energy: -135.533382 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -498.108799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.974167 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -139.119 Base-Backbone interact. energy: 1.410 local terms energy: -115.728456 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -477.686106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.686106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.181872 (E_RNA) where: Base-Base interactions energy: -354.361 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.821 local terms energy: -125.000297 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.729166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819636 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.002 local terms energy: -161.755967 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -597.340717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.528376 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.002 local terms energy: -159.606317 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -600.298647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544081 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.280 local terms energy: -156.525511 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.746 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -597.061170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162333 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.044 local terms energy: -165.545894 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.101 (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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -577.532685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898807 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.028 local terms energy: -159.672206 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -594.378012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778957 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.292 local terms energy: -159.428196 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.484 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: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -574.920798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146647 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.412 local terms energy: -154.724657 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -514.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.310841 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.300 local terms energy: -125.294932 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -512.534417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.534417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495472 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.845 local terms energy: -132.679863 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -498.556574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.452706 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -144.230 Base-Backbone interact. energy: 0.167 local terms energy: -121.192590 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.461959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.729543 (E_RNA) where: Base-Base interactions energy: -445.866 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.002 local terms energy: -163.861360 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -53.041 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: 472 Temperature: 0.950000 Total energy: -600.527720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614260 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.004 local terms energy: -161.540231 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.986 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.056617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449145 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.002 local terms energy: -155.844776 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -595.886149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161482 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.243 local terms energy: -163.452429 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -582.282492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541819 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.213 local terms energy: -154.375585 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.254 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -578.568447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205397 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.082 local terms energy: -147.285063 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.783 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -578.448701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705775 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.002 local terms energy: -151.056105 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -522.522557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714565 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.370 local terms energy: -130.203268 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -519.858570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.858570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444285 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -145.473 Base-Backbone interact. energy: 0.859 local terms energy: -127.267332 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -474.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.046368 (E_RNA) where: Base-Base interactions energy: -348.953 where: short stacking energy: -135.309 Base-Backbone interact. energy: 1.851 local terms energy: -127.944500 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -607.668361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745508 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.002 local terms energy: -162.138689 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.348 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -603.168631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312877 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.047 local terms energy: -162.349872 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -587.756153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940915 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.334 local terms energy: -158.210428 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.651179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756404 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.372 local terms energy: -163.125407 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.474 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -587.026407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546733 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.142 local terms energy: -147.996100 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -566.856122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207345 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.002 local terms energy: -144.501176 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -565.098904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.098904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237445 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.122 local terms energy: -150.241150 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -529.321465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.321465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835954 (E_RNA) where: Base-Base interactions energy: -396.479 where: short stacking energy: -148.928 Base-Backbone interact. energy: 2.866 local terms energy: -136.222594 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -42.546 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -513.004076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.004076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438536 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.579 local terms energy: -135.990793 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -485.109752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375789 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.160 local terms energy: -129.325470 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -606.780489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023235 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.003 local terms energy: -161.348306 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.554 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -616.535387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.535387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.703182 (E_RNA) where: Base-Base interactions energy: -444.898 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.001 local terms energy: -171.804458 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -50.704 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: 474 Temperature: 1.000000 Total energy: -589.020185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.020185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470880 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.002 local terms energy: -151.808517 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -590.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323753 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -157.693106 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -575.607451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508046 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.002 local terms energy: -158.596172 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -569.647511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914559 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.001 local terms energy: -142.075680 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.814 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -568.606707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.834223 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.203 local terms energy: -148.344098 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -47.843 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: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -523.028326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396402 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -151.225 Base-Backbone interact. energy: 0.124 local terms energy: -115.810150 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -486.403038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140543 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.754 local terms energy: -133.580633 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -488.725545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.725545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.671569 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.005 local terms energy: -117.933097 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.787001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.787001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.170757 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.000 local terms energy: -173.549346 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -601.678169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821181 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.216 local terms energy: -161.544854 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -601.173441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351679 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.003 local terms energy: -155.826686 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -591.336859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826163 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.002 local terms energy: -164.734967 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.815 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -581.994900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345720 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.003 local terms energy: -153.582789 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.373 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -579.043652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709532 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.003 local terms energy: -159.636002 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.698 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -565.035952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146877 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.607 local terms energy: -150.533802 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.874 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -504.055230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.503709 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -147.572 Base-Backbone interact. energy: 1.833 local terms energy: -112.588185 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -514.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222169 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -145.027 Base-Backbone interact. energy: 1.108 local terms energy: -135.192042 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -505.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.152597 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.129 local terms energy: -128.474686 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -611.440545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.685407 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.762 local terms energy: -172.921472 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.245 (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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.518671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985536 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.007 local terms energy: -164.220634 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.426 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -597.966801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201033 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.126 local terms energy: -167.984373 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -588.316516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619209 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.002 local terms energy: -164.644953 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -579.443723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808760 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -151.708254 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.992731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195587 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.001 local terms energy: -147.678388 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -48.683 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -564.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887862 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.017 local terms energy: -140.299708 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.074 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -487.873129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.747527 (E_RNA) where: Base-Base interactions energy: -365.832 where: short stacking energy: -135.397 Base-Backbone interact. energy: 0.022 local terms energy: -123.936784 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 1.874 (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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -517.887490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.887490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.845274 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -153.715 Base-Backbone interact. energy: 5.118 local terms energy: -126.235878 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -508.046059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.673451 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -139.984 Base-Backbone interact. energy: 0.463 local terms energy: -128.673137 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -39.208 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.500176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.500176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712252 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.173 local terms energy: -162.629380 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.759975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053768 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.003 local terms energy: -160.857499 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -599.629550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847345 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.000 local terms energy: -160.481347 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -593.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459038 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.005 local terms energy: -161.318045 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -580.264535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598750 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.279 local terms energy: -157.650134 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.900 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -572.012252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268866 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.001 local terms energy: -148.323234 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -561.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543045 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -137.288962 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.706 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -536.464335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971792 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -147.969 Base-Backbone interact. energy: 0.681 local terms energy: -145.834089 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -484.870322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.488142 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -131.705 Base-Backbone interact. energy: 2.469 local terms energy: -125.686067 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -35.127 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -506.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226648 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -143.656 Base-Backbone interact. energy: 0.228 local terms energy: -120.011882 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -610.960425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.960425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140087 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.003 local terms energy: -168.319517 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643446 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.280 local terms energy: -153.362169 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.110 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -603.867906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999743 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.638458 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -51.968 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -585.572025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818226 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.213 local terms energy: -156.553738 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -585.050340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506775 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.025 local terms energy: -157.753670 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.194 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -565.719635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066190 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.003 local terms energy: -141.674028 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.814 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: 478 Temperature: 1.200000 Total energy: -554.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619475 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.211 local terms energy: -145.326474 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -547.192490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382479 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -155.691 Base-Backbone interact. energy: 1.595 local terms energy: -140.229701 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -504.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.369519 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -146.539 Base-Backbone interact. energy: 1.753 local terms energy: -126.402292 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 1.507 (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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -479.903145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.903145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.132308 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.095 local terms energy: -132.655355 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -609.668698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959730 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.002 local terms energy: -163.846314 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -602.955780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329810 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -176.627 Base-Backbone interact. energy: 0.690 local terms energy: -159.140581 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -52.233 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -595.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743370 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.002 local terms energy: -157.715062 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -587.288682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494689 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.174 local terms energy: -158.105124 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -575.827898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.985320 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.003 local terms energy: -152.539840 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -580.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631655 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.042 local terms energy: -151.952081 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.582 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: 479 Temperature: 1.200000 Total energy: -564.047334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884027 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.002 local terms energy: -145.619804 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -531.977091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.954166 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -145.770 Base-Backbone interact. energy: 1.092 local terms energy: -145.243267 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -517.739928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.810543 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.748 local terms energy: -129.269617 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -39.918 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -500.106072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.106072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.251139 (E_RNA) where: Base-Base interactions energy: -378.024 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.320 local terms energy: -123.907904 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 2.145 (S_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: 480 Temperature: 0.900000 Total energy: -609.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594042 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.001 local terms energy: -168.368482 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.477985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886091 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.001 local terms energy: -158.454931 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.351670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492008 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -158.600481 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -587.857181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476338 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.532513 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -574.438017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613755 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.045 local terms energy: -153.421422 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.537 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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -579.446351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715427 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.161 local terms energy: -153.272595 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -557.521254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676776 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.002 local terms energy: -142.195635 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -517.862716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.266383 (E_RNA) where: Base-Base interactions energy: -379.269 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.553 local terms energy: -140.444302 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -509.298033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462657 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -144.040 Base-Backbone interact. energy: 0.440 local terms energy: -132.695208 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.406 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -513.212550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.212550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508889 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -141.545 Base-Backbone interact. energy: 5.772 local terms energy: -140.962173 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -39.132 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -613.209395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.209395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.290155 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.216 local terms energy: -174.366033 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -601.977372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369628 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.122 local terms energy: -167.718984 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -597.424467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782448 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.441472 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.372 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -592.424884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763324 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.000 local terms energy: -161.202816 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -581.335325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614541 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.367 local terms energy: -150.351728 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.241 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.907914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151825 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.239 local terms energy: -152.291401 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -568.878231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547359 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.053 local terms energy: -154.215956 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -525.569850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850963 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -149.612 Base-Backbone interact. energy: 0.220 local terms energy: -132.024563 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -517.943725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300850 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.706 local terms energy: -125.606489 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -492.597495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.573464 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -130.387 Base-Backbone interact. energy: 0.683 local terms energy: -132.137379 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -613.618675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.618675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.957540 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.001 local terms energy: -166.941139 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -610.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.334980 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.290 local terms energy: -172.793361 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -598.812191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.812191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966421 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.935 local terms energy: -164.306372 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -589.078058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326330 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.124 local terms energy: -158.306113 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.420 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -587.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224532 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.002 local terms energy: -162.932004 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -581.321735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881998 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.330 local terms energy: -154.959916 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -568.902662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782998 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.001 local terms energy: -149.791092 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -517.348068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.348068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692785 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -144.892 Base-Backbone interact. energy: 2.132 local terms energy: -126.321795 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -504.524392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.086554 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -141.012 Base-Backbone interact. energy: 1.777 local terms energy: -123.574907 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -38.829 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -494.373722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995344 (E_RNA) where: Base-Base interactions energy: -370.992 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.778 local terms energy: -126.225716 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -607.403236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883628 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.003 local terms energy: -167.284611 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -601.856244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059665 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.000 local terms energy: -161.697886 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -596.207889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591350 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.033 local terms energy: -172.429868 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -587.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913683 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.001 local terms energy: -154.654789 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -577.134744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.134744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440152 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.006 local terms energy: -150.860698 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -579.382802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552939 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.044 local terms energy: -147.466021 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -569.344736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533012 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.003 local terms energy: -144.420299 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -48.091 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -519.220039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.220039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438804 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -153.579 Base-Backbone interact. energy: 4.191 local terms energy: -121.508893 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -511.109632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672297 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -150.648 Base-Backbone interact. energy: 1.988 local terms energy: -124.437012 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -42.446 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -507.260565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.260565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.640913 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -147.717 Base-Backbone interact. energy: 0.660 local terms energy: -114.193929 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -35.883 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -606.557154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902029 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.041 local terms energy: -165.575913 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -599.120402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429843 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.005 local terms energy: -158.014983 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.722 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -593.785774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928833 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.018 local terms energy: -162.191740 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -598.169334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544209 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.043 local terms energy: -159.411885 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.841741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903740 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.167 local terms energy: -150.430223 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -584.708591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024711 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -169.826 Base-Backbone interact. energy: 0.550 local terms energy: -152.373452 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.897 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -556.965582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241601 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.013 local terms energy: -138.828735 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -517.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.610902 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -144.589 Base-Backbone interact. energy: 0.983 local terms energy: -134.867555 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -519.299265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159922 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.673 local terms energy: -132.925813 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -38.930 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: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -500.853089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.853089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.277060 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.090 local terms energy: -120.898987 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.094483 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.000 local terms energy: -169.634844 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -51.077 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: 485 Temperature: 0.950000 Total energy: -604.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.605954 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.000 local terms energy: -164.411998 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -47.008 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -586.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481161 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.001 local terms energy: -153.730594 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.547301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733154 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.908910 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -582.548397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793890 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.002 local terms energy: -157.860554 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -592.812352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388927 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.041 local terms energy: -157.357266 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -565.899328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529740 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.511 local terms energy: -158.454958 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -518.216278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.664428 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.754 local terms energy: -137.292245 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -513.876653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.876653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506585 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.486 local terms energy: -125.860385 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -515.372079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.372079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666903 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -136.576 Base-Backbone interact. energy: 0.604 local terms energy: -134.008700 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -613.529340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.529340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.634059 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.001 local terms energy: -163.367795 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.895 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -602.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660198 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.004 local terms energy: -161.058169 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.162 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: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -597.915663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240298 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.001 local terms energy: -154.234712 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -575.744020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989650 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.001 local terms energy: -156.045157 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -584.591818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998494 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -152.675243 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.517 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: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -574.478652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980908 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -145.349213 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -550.559488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.559488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143207 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.005 local terms energy: -132.386738 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -530.141765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.141765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222864 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -147.643 Base-Backbone interact. energy: 0.131 local terms energy: -147.894997 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -531.215325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.215325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793715 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -149.704 Base-Backbone interact. energy: 0.062 local terms energy: -140.961776 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -496.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948298 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -137.303 Base-Backbone interact. energy: 2.132 local terms energy: -136.646459 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -609.746917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.937743 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.673003 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.904 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: 487 Temperature: 0.950000 Total energy: -604.390269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539885 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.000 local terms energy: -162.679943 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.647 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -596.153796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766012 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.008 local terms energy: -166.686234 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -597.564540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.564540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.950586 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.435 local terms energy: -159.566066 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -49.623 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -575.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591079 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.000 local terms energy: -149.322875 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -586.432904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631455 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.001 local terms energy: -157.606296 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -566.302776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560218 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.006 local terms energy: -143.808978 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -531.641515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.641515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162599 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.123 local terms energy: -137.216826 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -520.685886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021839 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.515 local terms energy: -140.083333 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -40.111 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -495.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888272 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -140.223 Base-Backbone interact. energy: 3.927 local terms energy: -125.939784 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.883 (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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -603.658886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127994 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.298 local terms energy: -164.637934 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.573173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851287 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.074368 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -592.902800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245487 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.076 local terms energy: -160.110524 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -587.546205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826994 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.002 local terms energy: -161.958236 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -579.032707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706450 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.042 local terms energy: -146.933696 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -568.216826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738906 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.003 local terms energy: -150.463273 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -578.744852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190416 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.000 local terms energy: -153.656298 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -524.880196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.880196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.298531 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.523 local terms energy: -124.855754 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -527.657794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.657794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602294 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -154.877 Base-Backbone interact. energy: 0.618 local terms energy: -136.331223 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -517.976438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.976438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.376204 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -151.832 Base-Backbone interact. energy: 7.506 local terms energy: -128.816961 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -41.128 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -610.632284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851104 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.041 local terms energy: -162.167536 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -605.741879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887780 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -176.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.427775 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.752 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -589.617630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713634 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.197 local terms energy: -158.423267 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -47.777 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: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -594.732497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165467 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.211 local terms energy: -165.780218 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956226 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.254 local terms energy: -150.980376 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.664554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854321 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -151.396477 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -47.677 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -572.369658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451355 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.055 local terms energy: -147.209293 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -544.985428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446135 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -158.575 Base-Backbone interact. energy: 1.435 local terms energy: -135.616145 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -517.602000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813620 (E_RNA) where: Base-Base interactions energy: -372.115 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.219 local terms energy: -149.479772 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -501.338992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.751411 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.519 local terms energy: -113.317303 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -39.128 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) out arg RESULTS//1/ID_300-bafef33d_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: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -614.424187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.424187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.735502 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -175.786 Base-Backbone interact. energy: -0.159 local terms energy: -165.147078 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -600.698997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375669 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.000 local terms energy: -172.938346 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.196 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -599.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327666 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.004 local terms energy: -162.551632 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.039 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -590.689828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801872 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.575 local terms energy: -164.060696 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -585.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644163 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.042 local terms energy: -156.335130 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.876 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: 490 Temperature: 1.150000 Total energy: -589.930395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382687 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.157 local terms energy: -151.849903 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -546.660064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.660064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866331 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.648 local terms energy: -130.901889 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -564.946905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375885 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -163.429 Base-Backbone interact. energy: 0.783 local terms energy: -144.054438 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.519696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309113 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.905 local terms energy: -143.286278 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -41.830 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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -496.269106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.523046 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -145.810 Base-Backbone interact. energy: 2.080 local terms energy: -112.219997 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -38.207 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)